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Analogs

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Popular Name: 1-[(3-propyl-1H-pyrazol-5-yl)methyl]piperazine 1-[(3-propyl-1H-pyrazol-5-yl)met…

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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) 0.95 2.24 -38.66 3 4 1 49 209.317 4 ↓

Analogs

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Popular Name: 1-(1H-pyrazol-5-ylmethyl)piperazine 1-(1H-pyrazol-5-ylmethyl)piperazine

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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) -0.34 0.16 -39.25 3 4 1 49 167.236 2 ↓

Analogs

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Popular Name: 1-[(5-ethyl-1H-pyrazol-3-yl)methyl]piperazine 1-[(5-ethyl-1H-pyrazol-3-yl)meth…

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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) 0.45 1.46 -38.67 3 4 1 49 195.29 3 ↓

Analogs

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Popular Name: 1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazine 1-[(3-methyl-1H-pyrazol-5-yl)met…

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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) -0.12 0.72 -39.1 3 4 1 49 181.263 2 ↓

Analogs

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Popular Name: 1-[(1-ethylpyrazol-3-yl)methyl]piperazine 1-[(1-ethylpyrazol-3-yl)methyl]p…

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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) 0.10 2.34 -39.31 2 4 1 38 195.29 3 ↓
Hi High (pH 8-9.5) 0.10 1.01 -6.61 1 4 0 33 194.282 3 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]butan-1-amine (2S)-2-[4-[(1-isopropylpyrazol-3…

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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) 0.73 2.26 -45.54 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.73 4.54 -97.31 4 5 2 53 281.448 6 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]butan-1-amine (2R)-2-[4-[(1-isopropylpyrazol-3…

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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) 0.73 2.13 -46.14 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.73 4.39 -95.28 4 5 2 53 281.448 6 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]pentan-1-amine (2S)-2-[4-[(1-isopropylpyrazol-3…

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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) 1.29 3.07 -45.86 3 5 1 52 294.467 7 ↓
Mid Mid (pH 6-8) 1.29 5.33 -98.48 4 5 2 53 295.475 7 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]pentan-1-amine (2R)-2-[4-[(1-isopropylpyrazol-3…

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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) 1.29 2.9 -46.58 3 5 1 52 294.467 7 ↓
Mid Mid (pH 6-8) 1.29 5.17 -96.31 4 5 2 53 295.475 7 ↓

Analogs

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Popular Name: 2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]-2-methyl-propan-1-amine 2-[4-[(1-isopropylpyrazol-3-yl)m…

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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) 0.67 4.32 -97.12 4 5 2 53 281.448 5 ↓
Mid Mid (pH 6-8) 0.67 2.07 -45.75 3 5 1 52 280.44 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]butanenitrile (2S)-2-[4-[(1-isopropylpyrazol-3…

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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) 1.71 4.36 -11.06 0 5 0 48 275.4 5 ↓
Mid Mid (pH 6-8) 1.71 6.62 -39.28 1 5 1 49 276.408 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]butanenitrile (2R)-2-[4-[(1-isopropylpyrazol-3…

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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) 1.71 4.56 -9.9 0 5 0 48 275.4 5 ↓
Mid Mid (pH 6-8) 1.71 6.83 -38.11 1 5 1 49 276.408 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]pentanenitrile (2S)-2-[4-[(1-isopropylpyrazol-3…

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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) 2.27 5.14 -10.96 0 5 0 48 289.427 6 ↓
Mid Mid (pH 6-8) 2.27 7.39 -39.76 1 5 1 49 290.435 6 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]pentanenitrile (2R)-2-[4-[(1-isopropylpyrazol-3…

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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) 2.27 5.17 -10.89 0 5 0 48 289.427 6 ↓
Mid Mid (pH 6-8) 2.27 7.41 -39.46 1 5 1 49 290.435 6 ↓

Analogs

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Popular Name: 2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]-2-methyl-propanenitrile 2-[4-[(1-isopropylpyrazol-3-yl)m…

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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) 1.66 3.74 -11.52 0 5 0 48 275.4 4 ↓
Mid Mid (pH 6-8) 1.66 6.01 -39.01 1 5 1 49 276.408 4 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]propanethioamide (2S)-2-[4-[(1-isopropylpyrazol-3…

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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) 0.31 2.54 -11.63 2 5 0 50 295.456 5 ↓
Mid Mid (pH 6-8) 0.31 4.79 -34.91 3 5 1 52 296.464 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]propanethioamide (2R)-2-[4-[(1-isopropylpyrazol-3…

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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) 0.31 2.74 -11.63 2 5 0 50 295.456 5 ↓
Mid Mid (pH 6-8) 0.31 4.98 -35.44 3 5 1 52 296.464 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]butanethioamide (2S)-2-[4-[(1-isopropylpyrazol-3…

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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) 0.84 3.39 -13.52 2 5 0 50 309.483 6 ↓
Mid Mid (pH 6-8) 0.84 5.67 -38.14 3 5 1 52 310.491 6 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]butanethioamide (2R)-2-[4-[(1-isopropylpyrazol-3…

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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) 0.84 3.08 -11.65 2 5 0 50 309.483 6 ↓
Mid Mid (pH 6-8) 0.84 5.35 -35.68 3 5 1 52 310.491 6 ↓

Analogs

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Popular Name: 2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]-2-methyl-propanethioamide 2-[4-[(1-isopropylpyrazol-3-yl)m…

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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) 0.78 2.88 -11.85 2 5 0 50 309.483 5 ↓
Mid Mid (pH 6-8) 0.78 5.15 -35.52 3 5 1 52 310.491 5 ↓

Analogs

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Popular Name: N'-hydroxy-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]acetamidine N'-hydroxy-2-[4-[(1-isopropylpyr…

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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) 0.08 -0.11 -9.83 3 7 0 83 280.376 5 ↓
Mid Mid (pH 6-8) 0.08 2.17 -35.3 4 7 1 84 281.384 5 ↓

Analogs

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Popular Name: (2S)-N'-hydroxy-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]propanamidine (2S)-N'-hydroxy-2-[4-[(1-isoprop…

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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) 0.41 0.31 -9.1 3 7 0 83 294.403 5 ↓
Mid Mid (pH 6-8) 0.41 2.59 -40.27 4 7 1 84 295.411 5 ↓

Analogs

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Popular Name: (2R)-N'-hydroxy-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]propanamidine (2R)-N'-hydroxy-2-[4-[(1-isoprop…

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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) 0.41 -0.66 -9.45 3 7 0 83 294.403 5 ↓
Mid Mid (pH 6-8) 0.41 1.63 -37.58 4 7 1 84 295.411 5 ↓

Analogs

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Popular Name: 2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]acetic 2-[4-[(1-isopropylpyrazol-3-yl)m…

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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) -0.61 5.61 -32.89 1 6 0 66 266.345 5 ↓

Analogs

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Popular Name: 3-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic 3-[4-[(1-isopropylpyrazol-3-yl)m…

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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) 0.58 6.25 -47.2 1 6 0 66 280.372 6 ↓
Hi High (pH 8-9.5) 0.58 3.98 -48.5 0 6 -1 64 279.364 6 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic (2S)-2-[4-[(1-isopropylpyrazol-3…

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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) -0.82 6.16 -33.97 1 6 0 66 280.372 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1-isopropylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic (2R)-2-[4-[(1-isopropylpyrazol-3…

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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) -0.82 6.12 -32.39 1 6 0 66 280.372 5 ↓

Analogs

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Popular Name: 3-[4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine 3-[4-[[1-(1-ethylpropyl)pyrazol-…

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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) 1.14 5.05 -107.27 4 5 2 53 295.475 8 ↓
Hi High (pH 8-9.5) 1.14 2.66 -5.94 2 5 0 50 293.459 8 ↓
Hi High (pH 8-9.5) 1.14 4.92 -35.38 3 5 1 52 294.467 8 ↓

Analogs

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Popular Name: 3-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine 3-[4-[[1-[(1R)-1-methylpropyl]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) 0.64 4.34 -107.6 4 5 2 53 281.448 7 ↓
Hi High (pH 8-9.5) 0.64 1.7 -6.41 2 5 0 50 279.432 7 ↓
Hi High (pH 8-9.5) 0.64 3.96 -36.19 3 5 1 52 280.44 7 ↓

Analogs

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Popular Name: 3-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine 3-[4-[[1-[(1S)-1-methylpropyl]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) 0.64 4.32 -107.72 4 5 2 53 281.448 7 ↓
Hi High (pH 8-9.5) 0.64 3.94 -36.3 3 5 1 52 280.44 7 ↓
Hi High (pH 8-9.5) 0.64 1.68 -6.41 2 5 0 50 279.432 7 ↓

Analogs

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Popular Name: 2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]ethanamine 2-[4-[[1-[(1R)-1-methylpropyl]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) 0.37 1.31 -46.45 3 5 1 52 266.413 6 ↓
Mid Mid (pH 6-8) 0.37 3.58 -92.12 4 5 2 53 267.421 6 ↓

Analogs

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Popular Name: 2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]ethanamine 2-[4-[[1-[(1S)-1-methylpropyl]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) 0.37 1.29 -46.58 3 5 1 52 266.413 6 ↓
Mid Mid (pH 6-8) 0.37 3.56 -92.23 4 5 2 53 267.421 6 ↓

Analogs

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Popular Name: 4-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]butan-1-amine 4-[4-[[1-[(1R)-1-methylpropyl]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) 0.91 5.12 -99.42 4 5 2 53 295.475 8 ↓
Hi High (pH 8-9.5) 0.91 2.86 -46.18 3 5 1 52 294.467 8 ↓

Analogs

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Popular Name: 4-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]butan-1-amine 4-[4-[[1-[(1S)-1-methylpropyl]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) 0.91 5.1 -99.57 4 5 2 53 295.475 8 ↓
Hi High (pH 8-9.5) 0.91 2.84 -46.23 3 5 1 52 294.467 8 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2S)-2-methyl-3-[4-[[1-[(1R)-1-m…

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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) 1.11 5.23 -103.39 4 5 2 53 295.475 7 ↓
Hi High (pH 8-9.5) 1.11 2.96 -6.01 2 5 0 50 293.459 7 ↓
Mid Mid (pH 6-8) 1.11 3.41 -45.13 3 5 1 52 294.467 7 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2S)-2-methyl-3-[4-[[1-[(1S)-1-m…

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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) 1.11 5.21 -103.67 4 5 2 53 295.475 7 ↓
Hi High (pH 8-9.5) 1.11 2.94 -6.01 2 5 0 50 293.459 7 ↓
Mid Mid (pH 6-8) 1.11 3.39 -45.28 3 5 1 52 294.467 7 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2R)-2-methyl-3-[4-[[1-[(1R)-1-m…

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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) 1.11 5.23 -104.71 4 5 2 53 295.475 7 ↓
Hi High (pH 8-9.5) 1.11 2.87 -5.71 2 5 0 50 293.459 7 ↓
Mid Mid (pH 6-8) 1.11 3.26 -46.81 3 5 1 52 294.467 7 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2R)-2-methyl-3-[4-[[1-[(1S)-1-m…

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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) 1.11 5.21 -104.94 4 5 2 53 295.475 7 ↓
Hi High (pH 8-9.5) 1.11 2.85 -5.68 2 5 0 50 293.459 7 ↓
Mid Mid (pH 6-8) 1.11 5.51 -89.42 4 5 2 53 295.475 7 ↓

Analogs

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Popular Name: (2S)-2-[4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2S)-2-[4-[[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) 1.20 3.05 -45.16 3 5 1 52 294.467 7 ↓
Mid Mid (pH 6-8) 1.20 5.31 -96.77 4 5 2 53 295.475 7 ↓

Analogs

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Popular Name: (2R)-2-[4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2R)-2-[4-[[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) 1.20 2.93 -45.25 3 5 1 52 294.467 7 ↓
Mid Mid (pH 6-8) 1.20 5.19 -96.31 4 5 2 53 295.475 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2S)-2-[4-[[1-[(1R)-1-methylprop…

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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) 0.70 2.33 -45.55 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.70 4.6 -97.07 4 5 2 53 281.448 6 ↓

Analogs

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Popular Name: (2S)-2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2S)-2-[4-[[1-[(1S)-1-methylprop…

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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) 0.70 2.31 -45.6 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.70 4.58 -97.16 4 5 2 53 281.448 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2R)-2-[4-[[1-[(1R)-1-methylprop…

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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) 0.70 2.45 -44.26 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.70 4.72 -96 4 5 2 53 281.448 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine (2R)-2-[4-[[1-[(1S)-1-methylprop…

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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) 0.70 2.2 -45.66 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.70 4.45 -96.63 4 5 2 53 281.448 6 ↓

Analogs

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Popular Name: (2S)-2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]butan-1-amine (2S)-2-[4-[[1-[(1R)-1-methylprop…

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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) 1.23 2.9 -45.43 3 5 1 52 294.467 7 ↓
Mid Mid (pH 6-8) 1.23 5.18 -97.32 4 5 2 53 295.475 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]butan-1-amine (2S)-2-[4-[[1-[(1S)-1-methylprop…

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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) 1.23 2.91 -47.26 3 5 1 52 294.467 7 ↓
Mid Mid (pH 6-8) 1.23 5.18 -97.06 4 5 2 53 295.475 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]butan-1-amine (2R)-2-[4-[[1-[(1R)-1-methylprop…

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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) 1.23 2.86 -43.67 3 5 1 52 294.467 7 ↓
Mid Mid (pH 6-8) 1.23 5.14 -95.45 4 5 2 53 295.475 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]butan-1-amine (2R)-2-[4-[[1-[(1S)-1-methylprop…

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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) 1.23 2.84 -43.81 3 5 1 52 294.467 7 ↓
Mid Mid (pH 6-8) 1.23 5.12 -95.55 4 5 2 53 295.475 7 ↓

Analogs

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Popular Name: 2-methyl-2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine 2-methyl-2-[4-[[1-[(1R)-1-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) 1.18 4.95 -97.12 4 5 2 53 295.475 6 ↓
Mid Mid (pH 6-8) 1.18 2.7 -45.58 3 5 1 52 294.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperazin-1-yl]propan-1-amine 2-methyl-2-[4-[[1-[(1S)-1-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) 1.18 4.93 -97.25 4 5 2 53 295.475 6 ↓
Mid Mid (pH 6-8) 1.18 2.68 -45.57 3 5 1 52 294.467 6 ↓

Parameters Provided:

ring.id = 28961
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 = 28961 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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