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Analogs

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Popular Name: N-[[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2R)-1-[(1-isopropylpyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 6.93 -36.07 2 4 1 38 279.452 6 ↓
Mid Mid (pH 6-8) 2.53 8.74 -108.97 3 4 2 39 280.46 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2S)-1-[(1-isopropylpyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 6.8 -30.5 2 4 1 38 279.452 6 ↓
Mid Mid (pH 6-8) 2.53 8.58 -102.83 3 4 2 39 280.46 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2S)-1-[(1-isopropylpyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 7.21 -33.45 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.12 8.99 -107.38 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2R)-1-[(1-isopropylpyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 7.3 -39.8 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.12 9.14 -114.34 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-[(1-isopropylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-2-methoxy-ethanamine N-[[(2R)-1-[(1-isopropylpyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 3.79 -42.26 2 5 1 47 281.424 8 ↓
Hi High (pH 8-9.5) 0.98 2.36 -8.35 1 5 0 42 280.416 8 ↓
Mid Mid (pH 6-8) 0.98 6.09 -107.72 3 5 2 48 282.432 8 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(1-isopropylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-2-methoxy-ethanamine N-[[(2S)-1-[(1-isopropylpyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 4.99 -32.6 2 5 1 47 281.424 8 ↓
Hi High (pH 8-9.5) 0.98 3.59 -6.59 1 5 0 42 280.416 8 ↓
Mid Mid (pH 6-8) 0.98 6.79 -104.58 3 5 2 48 282.432 8 ↓

Analogs

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Popular Name: (3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(1-isopropylpyrazol-3-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 9.03 -40.06 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 2.06 6.47 -51.29 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(1-isopropylpyrazol-3-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 8.97 -44.45 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 2.06 6.42 -48.88 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic (3R)-1-[(1-isopropylpyrazol-3-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 7.99 -37.96 1 5 0 62 305.3 5 ↓
Mid Mid (pH 6-8) 1.54 5.48 -45.99 0 5 -1 61 304.292 5 ↓

Analogs

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Popular Name: (3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic (3S)-1-[(1-isopropylpyrazol-3-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 7.95 -42.66 1 5 0 62 305.3 5 ↓
Mid Mid (pH 6-8) 1.54 5.47 -49.8 0 5 -1 61 304.292 5 ↓

Analogs

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Popular Name: (2R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N'-hydroxy-pyrrolidine-2-carboxamidine (2R)-1-[[1-(1-ethylpropyl)pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 1.92 -10.14 3 6 0 80 279.388 6 ↓
Mid Mid (pH 6-8) 1.58 4.22 -33.69 4 6 1 81 280.396 6 ↓

Analogs

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Popular Name: (2S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N'-hydroxy-pyrrolidine-2-carboxamidine (2S)-1-[[1-(1-ethylpropyl)pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 3.04 -11.32 3 6 0 80 279.388 6 ↓
Mid Mid (pH 6-8) 1.58 5.07 -33.6 4 6 1 81 280.396 6 ↓

Analogs

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Popular Name: N-[[(2R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]ethanamine N-[[(2R)-1-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 7.34 -38.28 2 4 1 38 279.452 8 ↓
Mid Mid (pH 6-8) 2.37 9.39 -110.94 3 4 2 39 280.46 8 ↓

Analogs

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Popular Name: N-[[(2S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]ethanamine N-[[(2S)-1-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 7.19 -32.66 2 4 1 38 279.452 8 ↓
Mid Mid (pH 6-8) 2.37 9.24 -105.06 3 4 2 39 280.46 8 ↓

Analogs

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Popular Name: N-[[(2S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2S)-1-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 7.86 -33.1 2 4 1 38 293.479 9 ↓
Mid Mid (pH 6-8) 2.88 9.88 -107.04 3 4 2 39 294.487 9 ↓

Analogs

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Popular Name: N-[[(2R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2R)-1-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 7.97 -39.69 2 4 1 38 293.479 9 ↓
Mid Mid (pH 6-8) 2.88 10.04 -113.11 3 4 2 39 294.487 9 ↓

Analogs

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Popular Name: N-[[(2S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2S)-1-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 7.14 -33.43 2 4 1 38 279.452 8 ↓
Mid Mid (pH 6-8) 2.37 8.93 -107.17 3 4 2 39 280.46 8 ↓

Analogs

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Popular Name: N-[[(2R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2R)-1-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.37 7.25 -40.17 2 4 1 38 279.452 8 ↓
Mid Mid (pH 6-8) 2.37 9.09 -113.65 3 4 2 39 280.46 8 ↓

Analogs

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Popular Name: N-[[(2R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2R)-1-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 8.09 -36.18 2 4 1 38 293.479 8 ↓
Mid Mid (pH 6-8) 3.02 9.91 -109.93 3 4 2 39 294.487 8 ↓

Analogs

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Popular Name: N-[[(2S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2S)-1-[[1-(1-ethylpropyl)py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 7.96 -31.69 2 4 1 38 293.479 8 ↓
Mid Mid (pH 6-8) 3.02 9.75 -104.1 3 4 2 39 294.487 8 ↓

Analogs

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Popular Name: N-[[(2R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2R)-1-[[1-[(1R)-1-methylpro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 5.78 -40.34 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.52 8.1 -106.12 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: N-[[(2R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2R)-1-[[1-[(1S)-1-methylpro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 7.13 -37.81 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.52 8.94 -110.46 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-2-ami 2-methyl-N-[[(2R)-1-[[1-[(1R)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 7.57 -36 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 3.03 9.38 -109.21 3 4 2 39 294.487 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-2-ami 2-methyl-N-[[(2R)-1-[[1-[(1S)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 7.56 -36.1 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 3.03 9.36 -109.26 3 4 2 39 294.487 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-1-ami 2-methyl-N-[[(2R)-1-[[1-[(1R)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 8.07 -39.33 2 4 1 38 293.479 8 ↓
Mid Mid (pH 6-8) 2.62 9.88 -114.52 3 4 2 39 294.487 8 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]propan-1-ami 2-methyl-N-[[(2R)-1-[[1-[(1S)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 8.05 -39.41 2 4 1 38 293.479 8 ↓
Mid Mid (pH 6-8) 2.62 9.86 -114.65 3 4 2 39 294.487 8 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(2R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2R)-1-[[1-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 5.76 -39.28 2 5 1 47 295.451 9 ↓
Hi High (pH 8-9.5) 1.48 3.98 -7.12 1 5 0 42 294.443 9 ↓
Mid Mid (pH 6-8) 1.48 7.57 -110.25 3 5 2 48 296.459 9 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(2R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2R)-1-[[1-[(1S)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 5.74 -39.29 2 5 1 47 295.451 9 ↓
Hi High (pH 8-9.5) 1.48 3.96 -7.05 1 5 0 42 294.443 9 ↓
Mid Mid (pH 6-8) 1.48 7.55 -110.28 3 5 2 48 296.459 9 ↓

Analogs

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Popular Name: (2R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylic (2R)-1-[[1-[(1R)-1-methylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.15 8.09 -29.34 1 5 0 62 251.33 5 ↓
Hi High (pH 8-9.5) -0.15 6.09 -52.24 0 5 -1 61 250.322 5 ↓

Analogs

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Popular Name: (2R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidine-2-carboxylic (2R)-1-[[1-[(1S)-1-methylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.15 8.07 -29.35 1 5 0 62 251.33 5 ↓
Hi High (pH 8-9.5) -0.15 6.07 -52.06 0 5 -1 61 250.322 5 ↓

Analogs

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Popular Name: (2R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidine-2-carboxylic (2R)-1-[[1-(1-ethylpropyl)pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.35 8.54 -31.23 1 5 0 62 265.357 6 ↓
Hi High (pH 8-9.5) 0.35 6.34 -54.67 0 5 -1 61 264.349 6 ↓

Analogs

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Popular Name: (2S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidine-2-carboxylic (2S)-1-[[1-(1-ethylpropyl)pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.35 8.86 -36.43 1 5 0 62 265.357 6 ↓
Hi High (pH 8-9.5) 0.35 7 -58.49 0 5 -1 61 264.349 6 ↓

Analogs

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Popular Name: 2-[(2R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[[1-(1-ethylpropyl)pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 9.12 -42.52 1 5 0 62 279.384 7 ↓
Hi High (pH 8-9.5) 2.08 6.52 -49.37 0 5 -1 61 278.376 7 ↓

Analogs

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Popular Name: 2-[(2S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[[1-(1-ethylpropyl)pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 9.52 -38.98 1 5 0 62 279.384 7 ↓
Hi High (pH 8-9.5) 2.08 7.25 -58.04 0 5 -1 61 278.376 7 ↓

Analogs

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Popular Name: (3R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[[1-(1-ethylpropyl)pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 9.32 -44.88 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 2.17 6.57 -48.86 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (3S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[[1-(1-ethylpropyl)pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 9.3 -43 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 2.17 6.57 -48.15 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[1-[(1R)-1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 9.01 -46.61 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 2.00 6.53 -51.88 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[1-[(1S)-1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 8.99 -46.84 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 2.00 6.51 -51.85 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[1-(1-ethylpropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 9.72 -46.45 1 5 0 62 293.411 7 ↓
Hi High (pH 8-9.5) 2.50 7.48 -51.88 0 5 -1 61 292.403 7 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[[1-(1-ethylpropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 9.6 -41.8 1 5 0 62 293.411 7 ↓
Hi High (pH 8-9.5) 2.50 7.35 -49.27 0 5 -1 61 292.403 7 ↓

Analogs

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Popular Name: (3S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[[1-[(1S)-1-methylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 9.66 -39.91 1 5 0 62 293.411 7 ↓
Hi High (pH 8-9.5) 2.56 7.1 -50.99 0 5 -1 61 292.403 7 ↓

Analogs

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Popular Name: (3R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[[1-[(1S)-1-methylpropyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 9.6 -44.57 1 5 0 62 293.411 7 ↓
Hi High (pH 8-9.5) 2.56 7.05 -48.82 0 5 -1 61 292.403 7 ↓

Analogs

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Popular Name: (3S,4R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-methyl-pyrrolidine-3-carboxylic (3S,4R)-1-[[1-(1-ethylpropyl)pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 9.38 -51.81 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 2.40 6.56 -54.13 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (3S,4S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-4-methyl-pyrrolidine-3-carboxylic (3S,4S)-1-[[1-(1-ethylpropyl)pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 9.46 -51.02 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 2.40 6.67 -54.6 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (2S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-pyrrolidine-2-carboxylic (2S)-1-[[1-(1-ethylpropyl)pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.28 8.82 -37.46 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 0.28 7.29 -59.06 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: (2R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-pyrrolidine-2-carboxylic (2R)-1-[[1-(1-ethylpropyl)pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.28 8.79 -31.34 1 5 0 62 279.384 6 ↓
Hi High (pH 8-9.5) 0.28 7.06 -54.8 0 5 -1 61 278.376 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 6.98 -9.49 0 5 0 47 279.384 7 ↓
Mid Mid (pH 6-8) 2.43 8.86 -30.64 1 5 1 49 280.392 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 6.85 -12.72 0 5 0 47 279.384 7 ↓
Mid Mid (pH 6-8) 2.43 8.69 -34.66 1 5 1 49 280.392 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 6.27 -9.79 0 5 0 47 265.357 6 ↓
Mid Mid (pH 6-8) 1.92 8.15 -30.85 1 5 1 49 266.365 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 6.25 -9.72 0 5 0 47 265.357 6 ↓
Mid Mid (pH 6-8) 1.92 8.13 -30.98 1 5 1 49 266.365 6 ↓

Parameters Provided:

ring.id = 512992
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 512992 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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