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Analogs

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Popular Name: N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-N-isobutyl-2,2-dimethyl-prop N-[2-[[5-tert-butyl-2-(4-chlorop…

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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) 6.13 13.17 -16.09 1 6 0 67 447.023 8 ↓

Analogs

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Popular Name: N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-N-isobutyl-2-methyl-propiona N-[2-[[5-tert-butyl-2-(4-chlorop…

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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) 5.55 3.22 -16.03 1 6 0 67 432.996 8 ↓

Analogs

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Popular Name: (2R)-N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-2-chloro-N-isobutyl-pro (2R)-N-[2-[[5-tert-butyl-2-(4-ch…

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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) 5.40 12.88 -19.26 1 6 0 67 453.414 8 ↓

Analogs

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Popular Name: (2S)-N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-2-chloro-N-isobutyl-pro (2S)-N-[2-[[5-tert-butyl-2-(4-ch…

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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) 5.40 12.91 -16.74 1 6 0 67 453.414 8 ↓

Analogs

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Popular Name: 2-[acetyl(methyl)amino]-N-[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]acetamide 2-[acetyl(methyl)amino]-N-[5-ter…

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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) 3.35 2.21 -15.6 1 6 0 67 362.861 5 ↓

Analogs

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Popular Name: (2S)-N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-2-chloro-N-methyl-propi (2S)-N-[2-[[5-tert-butyl-2-(4-ch…

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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) 4.27 2.11 -14.77 1 6 0 67 411.333 6 ↓

Analogs

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Popular Name: (2R)-N-[2-[[5-tert-butyl-2-(4-chlorophenyl)pyrazol-3-yl]amino]-2-keto-ethyl]-2-chloro-N-methyl-propi (2R)-N-[2-[[5-tert-butyl-2-(4-ch…

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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) 4.27 2.1 -16.18 1 6 0 67 411.333 6 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-pyrazol-1-yl-phenyl)-N-methyl-ethanamine (1S)-1-(3-chloro-4-pyrazol-1-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) 2.60 6.96 -49.69 2 3 1 34 236.726 3 ↓
Hi High (pH 8-9.5) 2.60 5.79 -6.35 1 3 0 30 235.718 3 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-pyrazol-1-yl-phenyl)-N-methyl-ethanamine (1R)-1-(3-chloro-4-pyrazol-1-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) 2.60 6.98 -48.94 2 3 1 34 236.726 3 ↓
Hi High (pH 8-9.5) 2.60 5.8 -7.33 1 3 0 30 235.718 3 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-pyrazol-1-yl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-chloro-4-pyrazol-1-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) 2.97 7.81 -48.24 2 3 1 34 250.753 4 ↓
Hi High (pH 8-9.5) 2.97 6.72 -6.86 1 3 0 30 249.745 4 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-pyrazol-1-yl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-chloro-4-pyrazol-1-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) 2.97 7.81 -47.56 2 3 1 34 250.753 4 ↓
Hi High (pH 8-9.5) 2.97 6.71 -6.08 1 3 0 30 249.745 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-chloro-4-pyrazol-1-yl-phenyl)ethyl]propan-1-amine N-[(1S)-1-(3-chloro-4-pyrazol-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) 3.48 8.57 -49.15 2 3 1 34 264.78 5 ↓
Hi High (pH 8-9.5) 3.48 7.48 -6.74 1 3 0 30 263.772 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-chloro-4-pyrazol-1-yl-phenyl)ethyl]propan-1-amine N-[(1R)-1-(3-chloro-4-pyrazol-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) 3.48 8.57 -48.46 2 3 1 34 264.78 5 ↓
Hi High (pH 8-9.5) 3.48 7.46 -6.03 1 3 0 30 263.772 5 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-pyrazol-1-yl-phenyl)ethanamine (1S)-1-(3-chloro-4-pyrazol-1-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) 0.34 5.2 -55.58 3 3 1 45 222.699 2 ↓
Hi High (pH 8-9.5) 0.34 4.87 -7.46 2 3 0 44 221.691 2 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-pyrazol-1-yl-phenyl)ethanamine (1R)-1-(3-chloro-4-pyrazol-1-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) 0.34 5.2 -54.74 3 3 1 45 222.699 2 ↓
Hi High (pH 8-9.5) 0.34 4.9 -6.48 2 3 0 44 221.691 2 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-pyrazol-1-yl-phenyl)-N-methyl-ethanamine (1S)-1-(3-bromo-4-pyrazol-1-yl-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) 2.73 7.12 -49.38 2 3 1 34 281.177 3 ↓
Hi High (pH 8-9.5) 2.73 5.94 -6.08 1 3 0 30 280.169 3 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-4-pyrazol-1-yl-phenyl)-N-methyl-ethanamine (1R)-1-(3-bromo-4-pyrazol-1-yl-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) 2.73 7.11 -48.66 2 3 1 34 281.177 3 ↓
Hi High (pH 8-9.5) 2.73 5.94 -7.01 1 3 0 30 280.169 3 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-pyrazol-1-yl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-bromo-4-pyrazol-1-yl-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) 3.10 7.97 -47.94 2 3 1 34 295.204 4 ↓
Hi High (pH 8-9.5) 3.10 6.87 -6.51 1 3 0 30 294.196 4 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-4-pyrazol-1-yl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-bromo-4-pyrazol-1-yl-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) 3.10 7.95 -47.21 2 3 1 34 295.204 4 ↓
Hi High (pH 8-9.5) 3.10 6.85 -5.79 1 3 0 30 294.196 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-bromo-4-pyrazol-1-yl-phenyl)ethyl]propan-1-amine N-[(1S)-1-(3-bromo-4-pyrazol-1-y…

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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) 3.61 8.73 -48.88 2 3 1 34 309.231 5 ↓
Hi High (pH 8-9.5) 3.61 7.62 -6.45 1 3 0 30 308.223 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-bromo-4-pyrazol-1-yl-phenyl)ethyl]propan-1-amine N-[(1R)-1-(3-bromo-4-pyrazol-1-y…

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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) 3.61 8.72 -48.18 2 3 1 34 309.231 5 ↓
Hi High (pH 8-9.5) 3.61 7.6 -5.75 1 3 0 30 308.223 5 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-pyrazol-1-yl-phenyl)ethanamine (1S)-1-(3-bromo-4-pyrazol-1-yl-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) 0.48 5.35 -55.27 3 3 1 45 267.15 2 ↓
Hi High (pH 8-9.5) 0.48 5.02 -7.2 2 3 0 44 266.142 2 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-4-pyrazol-1-yl-phenyl)ethanamine (1R)-1-(3-bromo-4-pyrazol-1-yl-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) 0.48 5.34 -54.48 3 3 1 45 267.15 2 ↓
Hi High (pH 8-9.5) 0.48 5.04 -6.17 2 3 0 44 266.142 2 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(3,5-dimethyl…

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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) 3.04 7.95 -48.15 2 3 1 34 264.78 3 ↓
Hi High (pH 8-9.5) 3.04 6.78 -8.3 1 3 0 30 263.772 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(3,5-dimethyl…

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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) 3.04 7.96 -47.33 2 3 1 34 264.78 3 ↓
Hi High (pH 8-9.5) 3.04 6.79 -7.84 1 3 0 30 263.772 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(3,5-dimethyl…

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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) 3.42 8.8 -48.7 2 3 1 34 278.807 4 ↓
Hi High (pH 8-9.5) 3.42 7.71 -8.08 1 3 0 30 277.799 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(3,5-dimethyl…

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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) 3.42 8.8 -49.53 2 3 1 34 278.807 4 ↓
Hi High (pH 8-9.5) 3.42 7.7 -7.05 1 3 0 30 277.799 4 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-(3,5-dimet…

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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) 3.92 9.56 -49.65 2 3 1 34 292.834 5 ↓
Hi High (pH 8-9.5) 3.92 8.47 -7.99 1 3 0 30 291.826 5 ↓

Analogs

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Popular Name: N-[(1R)-1-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-(3,5-dimet…

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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) 3.92 9.56 -50.53 2 3 1 34 292.834 5 ↓
Hi High (pH 8-9.5) 3.92 8.45 -6.94 1 3 0 30 291.826 5 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (1R)-1-[3-chloro-4-(3,5-dimethyl…

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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) 0.79 6.18 -53.89 3 3 1 45 250.753 2 ↓
Hi High (pH 8-9.5) 0.79 5.88 -8.67 2 3 0 44 249.745 2 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (1S)-1-[3-chloro-4-(3,5-dimethyl…

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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) 0.79 6.18 -52.98 3 3 1 45 250.753 2 ↓
Hi High (pH 8-9.5) 0.79 5.85 -8.72 2 3 0 44 249.745 2 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(3,5-dimethylp…

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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) 3.17 8.06 -47.69 2 3 1 34 309.231 3 ↓
Hi High (pH 8-9.5) 3.17 6.89 -7.88 1 3 0 30 308.223 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(3,5-dimethylp…

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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) 3.17 8.07 -46.91 2 3 1 34 309.231 3 ↓
Hi High (pH 8-9.5) 3.17 6.89 -7.46 1 3 0 30 308.223 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-(3,5-dimethylp…

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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) 3.55 8.9 -48.37 2 3 1 34 323.258 4 ↓
Hi High (pH 8-9.5) 3.55 7.81 -7.65 1 3 0 30 322.25 4 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-(3,5-dimethylp…

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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) 3.55 8.9 -49.19 2 3 1 34 323.258 4 ↓
Hi High (pH 8-9.5) 3.55 7.79 -6.67 1 3 0 30 322.25 4 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-(3,5-dimeth…

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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) 4.05 9.67 -49.3 2 3 1 34 337.285 5 ↓
Hi High (pH 8-9.5) 4.05 8.56 -7.56 1 3 0 30 336.277 5 ↓

Analogs

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Popular Name: N-[(1R)-1-[3-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-(3,5-dimeth…

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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) 4.05 9.65 -50.19 2 3 1 34 337.285 5 ↓
Hi High (pH 8-9.5) 4.05 8.55 -6.61 1 3 0 30 336.277 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (1R)-1-[3-bromo-4-(3,5-dimethylp…

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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) 0.92 6.29 -53.4 3 3 1 45 295.204 2 ↓
Hi High (pH 8-9.5) 0.92 5.99 -8.29 2 3 0 44 294.196 2 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (1S)-1-[3-bromo-4-(3,5-dimethylp…

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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) 0.92 6.29 -52.5 3 3 1 45 295.204 2 ↓
Hi High (pH 8-9.5) 0.92 5.96 -8.33 2 3 0 44 294.196 2 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(4-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) 2.97 7.6 -46.13 2 3 1 34 250.753 3 ↓
Hi High (pH 8-9.5) 2.97 6.42 -7.8 1 3 0 30 249.745 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(4-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) 2.97 7.59 -46.05 2 3 1 34 250.753 3 ↓
Hi High (pH 8-9.5) 2.97 6.43 -7.38 1 3 0 30 249.745 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(4-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) 3.35 8.49 -48 2 3 1 34 264.78 4 ↓
Hi High (pH 8-9.5) 3.35 7.39 -6.62 1 3 0 30 263.772 4 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(4-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) 3.35 8.47 -47.32 2 3 1 34 264.78 4 ↓
Hi High (pH 8-9.5) 3.35 7.37 -5.88 1 3 0 30 263.772 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-(4-methylp…

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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) 3.85 9.25 -48.99 2 3 1 34 278.807 5 ↓
Hi High (pH 8-9.5) 3.85 8.15 -6.57 1 3 0 30 277.799 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-(4-methylp…

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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) 3.85 9.23 -48.27 2 3 1 34 278.807 5 ↓
Hi High (pH 8-9.5) 3.85 8.13 -5.82 1 3 0 30 277.799 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine (1R)-1-[3-chloro-4-(4-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) 0.72 5.82 -51.62 3 3 1 45 236.726 2 ↓
Hi High (pH 8-9.5) 0.72 5.5 -8.08 2 3 0 44 235.718 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine (1S)-1-[3-chloro-4-(4-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) 0.72 5.82 -51.63 3 3 1 45 236.726 2 ↓
Hi High (pH 8-9.5) 0.72 5.49 -7.62 2 3 0 44 235.718 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(4-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) 3.10 7.74 -45.68 2 3 1 34 295.204 3 ↓
Hi High (pH 8-9.5) 3.10 6.57 -7.45 1 3 0 30 294.196 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(4-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) 3.10 7.75 -45.67 2 3 1 34 295.204 3 ↓
Hi High (pH 8-9.5) 3.10 6.57 -7.03 1 3 0 30 294.196 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(4-methylpyrazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-(4-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) 3.48 8.63 -47.73 2 3 1 34 309.231 4 ↓
Hi High (pH 8-9.5) 3.48 7.54 -6.33 1 3 0 30 308.223 4 ↓

Parameters Provided:

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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 = 1052 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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