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Analogs

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Popular Name: (2S)-2-(1H-pyrazol-4-yl)azepane (2S)-2-(1H-pyrazol-4-yl)azepane

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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) 0.50 3.24 -39.16 3 3 1 45 166.248 1 ↓

Analogs

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Popular Name: (2R)-2-(1H-pyrazol-4-yl)azepane (2R)-2-(1H-pyrazol-4-yl)azepane

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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) 0.50 3.23 -38.72 3 3 1 45 166.248 1 ↓

Analogs

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Popular Name: [(2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methanamine [(2S,3S)-1-methyl-2-(1-methylpyr…

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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) 0.38 1.36 -42.29 3 4 1 49 223.344 2 ↓
Mid Mid (pH 6-8) 0.38 3.52 -103.59 4 4 2 50 224.352 2 ↓

Analogs

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Popular Name: [(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(1-methylpyr…

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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) 0.38 1.08 -43.87 3 4 1 49 223.344 2 ↓
Mid Mid (pH 6-8) 0.38 3.29 -101.56 4 4 2 50 224.352 2 ↓

Analogs

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Popular Name: [(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methanamine [(2S,3R)-1-methyl-2-(1-methylpyr…

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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) 0.38 1.89 -43.36 3 4 1 49 223.344 2 ↓
Mid Mid (pH 6-8) 0.38 3.86 -101.01 4 4 2 50 224.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(1-methylpyr…

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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) 0.38 1.37 -42.1 3 4 1 49 223.344 2 ↓
Mid Mid (pH 6-8) 0.38 3.52 -103.47 4 4 2 50 224.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-amine (2R,3R)-1-methyl-2-(1-methylpyra…

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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) 0.07 1.25 -37.4 3 4 1 49 209.317 1 ↓
Hi High (pH 8-9.5) 0.07 1.13 -4.4 2 4 0 47 208.309 1 ↓
Lo Low (pH 4.5-6) 0.07 3.39 -34.34 3 4 1 48 209.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-amine (2S,3R)-1-methyl-2-(1-methylpyra…

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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) 0.07 1.48 -38.02 3 4 1 49 209.317 1 ↓
Hi High (pH 8-9.5) 0.07 1.28 -4.68 2 4 0 47 208.309 1 ↓
Lo Low (pH 4.5-6) 0.07 3.3 -34.21 3 4 1 48 209.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-amine (2R,3S)-1-methyl-2-(1-methylpyra…

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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) 0.07 0.77 -38.92 3 4 1 49 209.317 1 ↓
Hi High (pH 8-9.5) 0.07 0.46 -4.36 2 4 0 47 208.309 1 ↓
Lo Low (pH 4.5-6) 0.07 2.98 -104.49 4 4 2 50 210.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-amine (2S,3S)-1-methyl-2-(1-methylpyra…

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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) 0.07 1.25 -37.27 3 4 1 49 209.317 1 ↓
Hi High (pH 8-9.5) 0.07 1 -4.28 2 4 0 47 208.309 1 ↓
Lo Low (pH 4.5-6) 0.07 3.5 -107.61 4 4 2 50 210.325 1 ↓

Analogs

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Popular Name: (2S,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)azepan-3-amine (2S,3S)-1-ethyl-2-(1-methylpyraz…

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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 2.05 -37.48 3 4 1 49 223.344 2 ↓
Hi High (pH 8-9.5) 0.45 1.82 -4.1 2 4 0 47 222.336 2 ↓
Lo Low (pH 4.5-6) 0.45 4.2 -106.63 4 4 2 50 224.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(1-methylpyrazol-4-yl)azepan-3-amine (2S,3R)-1-ethyl-2-(1-methylpyraz…

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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 1.45 -38.82 3 4 1 49 223.344 2 ↓
Hi High (pH 8-9.5) 0.45 1.31 -4.61 2 4 0 47 222.336 2 ↓
Lo Low (pH 4.5-6) 0.45 3.58 -104.09 4 4 2 50 224.352 2 ↓

Analogs

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Popular Name: (2S)-2-(1-propylpyrazol-4-yl)azepane (2S)-2-(1-propylpyrazol-4-yl)aze…

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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) 1.45 6.18 -38.86 2 3 1 34 208.329 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-propylpyrazol-4-yl)azepane (2R)-2-(1-propylpyrazol-4-yl)aze…

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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) 1.45 6.16 -38.38 2 3 1 34 208.329 3 ↓

Analogs

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Popular Name: (2S)-2-(1-ethylpyrazol-4-yl)azepane (2S)-2-(1-ethylpyrazol-4-yl)azepane

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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) 0.94 5.42 -38.95 2 3 1 34 194.302 2 ↓

Analogs

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Popular Name: (2R)-2-(1-ethylpyrazol-4-yl)azepane (2R)-2-(1-ethylpyrazol-4-yl)azepane

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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) 0.94 5.4 -38.51 2 3 1 34 194.302 2 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine N-methyl-1-[(2S,3S)-1-methyl-2-(…

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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) 1.81 4.52 -38.27 2 4 1 38 265.425 3 ↓
Mid Mid (pH 6-8) 1.81 6.26 -97.68 3 4 2 39 266.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine N-methyl-1-[(2R,3S)-1-methyl-2-(…

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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) 1.81 3.46 -39.99 2 4 1 38 265.425 3 ↓
Mid Mid (pH 6-8) 1.81 5.66 -96.61 3 4 2 39 266.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine N-methyl-1-[(2S,3R)-1-methyl-2-(…

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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) 1.81 5.07 -39.2 2 4 1 38 265.425 3 ↓
Mid Mid (pH 6-8) 1.81 6.73 -95.92 3 4 2 39 266.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine N-methyl-1-[(2R,3R)-1-methyl-2-(…

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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) 1.81 4.57 -41.89 2 4 1 38 265.425 3 ↓
Mid Mid (pH 6-8) 1.81 6.28 -102.52 3 4 2 39 266.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methanamine N-methyl-1-[(2S,3S)-1-methyl-2-(…

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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) 1.36 3.24 -37.41 2 4 1 38 237.371 3 ↓
Mid Mid (pH 6-8) 1.36 5.42 -98.79 3 4 2 39 238.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methanamine N-methyl-1-[(2S,3R)-1-methyl-2-(…

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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) 1.36 3.77 -38.36 2 4 1 38 237.371 3 ↓
Mid Mid (pH 6-8) 1.36 5.73 -96.62 3 4 2 39 238.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(1,3,5-tr…

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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) 1.83 5.47 -36.59 2 4 1 38 279.452 4 ↓
Mid Mid (pH 6-8) 1.83 7.12 -97.08 3 4 2 39 280.46 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(1,3,5-tr…

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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) 1.83 5.4 -37.82 2 4 1 38 279.452 4 ↓
Mid Mid (pH 6-8) 1.83 7.45 -95.92 3 4 2 39 280.46 4 ↓

Analogs

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Popular Name: N-[[(2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(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) 1.39 4.09 -36.13 2 4 1 38 251.398 4 ↓
Mid Mid (pH 6-8) 1.39 6.28 -99.02 3 4 2 39 252.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(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) 1.39 4.62 -37.11 2 4 1 38 251.398 4 ↓
Mid Mid (pH 6-8) 1.39 6.59 -96.51 3 4 2 39 252.406 4 ↓

Analogs

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Popular Name: N-[[(2S,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3S)-1-methyl-2-(1,3,5-tr…

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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) 2.34 6.22 -37.44 2 4 1 38 293.479 5 ↓
Mid Mid (pH 6-8) 2.34 7.88 -98.69 3 4 2 39 294.487 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3R)-1-methyl-2-(1,3,5-tr…

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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) 2.34 5.1 -39.13 2 4 1 38 293.479 5 ↓
Mid Mid (pH 6-8) 2.34 7.37 -97.65 3 4 2 39 294.487 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3S)-1-methyl-2-(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) 1.89 4.84 -36.99 2 4 1 38 265.425 5 ↓
Mid Mid (pH 6-8) 1.89 7.03 -100.72 3 4 2 39 266.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3R)-1-methyl-2-(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) 1.89 4.56 -38.53 2 4 1 38 265.425 5 ↓
Mid Mid (pH 6-8) 1.89 6.79 -98.64 3 4 2 39 266.433 5 ↓

Analogs

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Popular Name: N-[[(2S,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3S)-1-methyl-2-(1,3,5-tr…

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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) 2.48 5.78 -35.21 2 4 1 38 293.479 4 ↓
Mid Mid (pH 6-8) 2.48 7.57 -96.66 3 4 2 39 294.487 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3S)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methyl]propan-2-amine N-[[(2R,3S)-1-methyl-2-(1,3,5-tr…

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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) 2.48 4.85 -37.17 2 4 1 38 293.479 4 ↓
Mid Mid (pH 6-8) 2.48 7.05 -95.13 3 4 2 39 294.487 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3R)-1-methyl-2-(1,3,5-tr…

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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) 2.48 6.44 -36.78 2 4 1 38 293.479 4 ↓
Mid Mid (pH 6-8) 2.48 8.1 -94.95 3 4 2 39 294.487 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3R)-1-methyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methyl]propan-2-amine N-[[(2R,3R)-1-methyl-2-(1,3,5-tr…

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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) 2.48 5.85 -39.08 2 4 1 38 293.479 4 ↓
Mid Mid (pH 6-8) 2.48 7.56 -100.39 3 4 2 39 294.487 4 ↓

Analogs

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Popular Name: N-[[(2S,3S)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3S)-1-methyl-2-(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) 2.04 4.61 -34.99 2 4 1 38 265.425 4 ↓
Mid Mid (pH 6-8) 2.04 6.8 -97.85 3 4 2 39 266.433 4 ↓

Analogs

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Popular Name: N-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3R)-1-methyl-2-(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) 2.04 5.17 -35.84 2 4 1 38 265.425 4 ↓
Mid Mid (pH 6-8) 2.04 7.1 -95.7 3 4 2 39 266.433 4 ↓

Analogs

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Popular Name: [(2R,3R)-1-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine [(2R,3R)-1-ethyl-2-(1,3,5-trimet…

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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 3.36 -43.38 3 4 1 49 265.425 3 ↓
Mid Mid (pH 6-8) 1.20 5.04 -101.4 4 4 2 50 266.433 3 ↓

Analogs

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Popular Name: [(2R,3S)-1-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine [(2R,3S)-1-ethyl-2-(1,3,5-trimet…

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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 2.58 -45.24 3 4 1 49 265.425 3 ↓
Mid Mid (pH 6-8) 1.20 4.5 -100.94 4 4 2 50 266.433 3 ↓

Analogs

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Popular Name: [(2R,3R)-1-ethyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methanamine [(2R,3R)-1-ethyl-2-(1-methylpyra…

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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) 0.76 2.11 -42.4 3 4 1 49 237.371 3 ↓
Mid Mid (pH 6-8) 0.76 4.18 -102.55 4 4 2 50 238.379 3 ↓

Analogs

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Popular Name: [(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]methanamine [(2R,3S)-1-ethyl-2-(1-methylpyra…

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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) 0.76 1.74 -43.84 3 4 1 49 237.371 3 ↓
Mid Mid (pH 6-8) 0.76 3.86 -101.15 4 4 2 50 238.379 3 ↓

Analogs

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Popular Name: 1-[(2R,3R)-1-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(1,3,5-trim…

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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) 2.18 5.24 -38.42 2 4 1 38 279.452 4 ↓
Mid Mid (pH 6-8) 2.18 6.92 -96.37 3 4 2 39 280.46 4 ↓

Analogs

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Popular Name: 1-[(2R,3S)-1-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(1,3,5-trim…

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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) 2.18 4.46 -39.97 2 4 1 38 279.452 4 ↓
Mid Mid (pH 6-8) 2.18 6.37 -95.95 3 4 2 39 280.46 4 ↓

Analogs

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Popular Name: 1-[(2R,3R)-1-ethyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(1-methylpy…

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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) 1.74 4 -37.49 2 4 1 38 251.398 4 ↓
Mid Mid (pH 6-8) 1.74 6.06 -97.7 3 4 2 39 252.406 4 ↓

Analogs

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Popular Name: 1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(1-methylpy…

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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) 1.74 4.4 -38.19 2 4 1 38 251.398 4 ↓
Mid Mid (pH 6-8) 1.74 6.31 -96.32 3 4 2 39 252.406 4 ↓

Analogs

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Popular Name: [(2R,3R)-1-propyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine [(2R,3R)-1-propyl-2-(1,3,5-trime…

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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 4.12 -43.53 3 4 1 49 279.452 4 ↓
Mid Mid (pH 6-8) 1.71 5.79 -102.51 4 4 2 50 280.46 4 ↓

Analogs

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Popular Name: [(2R,3S)-1-propyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine [(2R,3S)-1-propyl-2-(1,3,5-trime…

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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 3.34 -45.14 3 4 1 49 279.452 4 ↓
Mid Mid (pH 6-8) 1.71 5.23 -101.99 4 4 2 50 280.46 4 ↓

Analogs

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Popular Name: [(2R,3R)-2-(1-methylpyrazol-4-yl)-1-propyl-azepan-3-yl]methanamine [(2R,3R)-2-(1-methylpyrazol-4-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) 1.26 2.84 -42.47 3 4 1 49 251.398 4 ↓
Mid Mid (pH 6-8) 1.26 4.94 -103.88 4 4 2 50 252.406 4 ↓

Analogs

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Popular Name: [(2R,3S)-2-(1-methylpyrazol-4-yl)-1-propyl-azepan-3-yl]methanamine [(2R,3S)-2-(1-methylpyrazol-4-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) 1.26 2.48 -43.79 3 4 1 49 251.398 4 ↓
Mid Mid (pH 6-8) 1.26 4.61 -102.25 4 4 2 50 252.406 4 ↓

Analogs

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Popular Name: N-methyl-1-[(2R,3R)-1-propyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine N-methyl-1-[(2R,3R)-1-propyl-2-(…

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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) 2.69 5.99 -38.49 2 4 1 38 293.479 5 ↓
Mid Mid (pH 6-8) 2.69 7.67 -97.58 3 4 2 39 294.487 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3S)-1-propyl-2-(1,3,5-trimethylpyrazol-4-yl)azepan-3-yl]methanamine N-methyl-1-[(2R,3S)-1-propyl-2-(…

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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) 2.69 6.77 -38.97 2 4 1 38 293.479 5 ↓
Mid Mid (pH 6-8) 2.69 8.11 -96.3 3 4 2 39 294.487 5 ↓

Parameters Provided:

ring.id = 270056
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 = 270056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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