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Analogs

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Popular Name: 3,5-dimethyl-1-[(2-methylthiazol-4-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(2-methylthiazol…

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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) 1.03 4.75 -11.63 0 4 0 48 235.312 3 ↓

Analogs

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Popular Name: 3,5-dimethyl-1-(thiazol-4-ylmethyl)pyrazole-4-carbaldehyde 3,5-dimethyl-1-(thiazol-4-ylmeth…

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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) 1.31 4.01 -11.58 0 4 0 48 221.285 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(2-methylthiazol-4-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(2-methylthiazo…

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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) 0.57 2.19 -11.03 1 4 0 51 237.328 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-(thiazol-4-ylmethyl)pyrazol-4-yl]methanol [3,5-dimethyl-1-(thiazol-4-ylmet…

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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) 0.86 1.45 -10.89 1 4 0 51 223.301 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(2-methylthiazol-4-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(2-methylthiazo…

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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) 0.42 2.9 -46.04 3 4 1 58 237.352 3 ↓
Hi High (pH 8-9.5) 0.42 2.5 -8.39 2 4 0 57 236.344 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-(thiazol-4-ylmethyl)pyrazol-4-yl]methanamine [3,5-dimethyl-1-(thiazol-4-ylmet…

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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) 0.71 2.16 -45.71 3 4 1 58 223.325 3 ↓
Hi High (pH 8-9.5) 0.71 1.76 -8.27 2 4 0 57 222.317 3 ↓

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(2-methylthiazol-4-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(2-methylthia…

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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) 0.80 4.77 -40.78 2 4 1 47 251.379 4 ↓
Hi High (pH 8-9.5) 0.80 3.32 -7.92 1 4 0 43 250.371 4 ↓

Analogs

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Popular Name: 1-[3,5-dimethyl-1-(thiazol-4-ylmethyl)pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-(thiazol-4-ylm…

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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) 1.08 4.04 -40.45 2 4 1 47 237.352 4 ↓
Hi High (pH 8-9.5) 1.08 2.58 -7.78 1 4 0 43 236.344 4 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(2-methylthiazol-4-yl)methyl]pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-[(2-methylthi…

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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) 1.17 5.69 -43.44 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 1.17 4.32 -10.45 1 4 0 43 264.398 5 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-(thiazol-4-ylmethyl)pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-(thiazol-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) 1.46 4.95 -43.48 2 4 1 47 251.379 5 ↓
Hi High (pH 8-9.5) 1.46 3.58 -10.36 1 4 0 43 250.371 5 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(2-methylthiazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-[(2-methylthi…

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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) 1.67 6.44 -44.04 2 4 1 47 279.433 6 ↓
Hi High (pH 8-9.5) 1.67 5.09 -10.36 1 4 0 43 278.425 6 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-(thiazol-4-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-(thiazol-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) 1.96 5.7 -44.19 2 4 1 47 265.406 6 ↓
Hi High (pH 8-9.5) 1.96 4.35 -10.25 1 4 0 43 264.398 6 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(2-methylthiazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-[(2-methylthi…

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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) 1.47 6.16 -38.31 2 4 1 47 279.433 5 ↓
Hi High (pH 8-9.5) 1.47 4.96 -7.42 1 4 0 43 278.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-(thiazol-4-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-(thiazol-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) 1.75 5.42 -37.95 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 1.75 4.2 -7.37 1 4 0 43 264.398 5 ↓

Analogs

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Popular Name: N-[[4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-1-amine N-[[4-[(4-bromo-3,5-dimethyl-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) 2.74 7.1 -43.05 2 4 1 47 358.329 6 ↓
Hi High (pH 8-9.5) 2.74 5.74 -6.42 1 4 0 43 357.321 6 ↓

Analogs

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Popular Name: N-[[4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-2-amine N-[[4-[(4-bromo-3,5-dimethyl-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) 2.81 6.6 -38.33 2 4 1 47 358.329 5 ↓
Hi High (pH 8-9.5) 2.81 5.38 -6.25 1 4 0 43 357.321 5 ↓

Analogs

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Popular Name: [4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methanamine [4-[(4-bromo-3,5-dimethyl-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) 1.25 2.94 -46.91 3 4 1 58 302.221 3 ↓
Mid Mid (pH 6-8) 1.25 2.53 -8.28 2 4 0 57 301.213 3 ↓

Analogs

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Popular Name: 1-[4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]-N-methyl-methanamine 1-[4-[(4-bromo-3,5-dimethyl-pyra…

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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) 1.62 4.81 -41.49 2 4 1 47 316.248 4 ↓
Hi High (pH 8-9.5) 1.62 3.36 -6.79 1 4 0 43 315.24 4 ↓

Analogs

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Popular Name: N-[[4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[(4-bromo-3,5-dimethyl-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) 2.00 5.63 -41.37 2 4 1 47 330.275 5 ↓
Hi High (pH 8-9.5) 2.00 4.3 -11.28 1 4 0 43 329.267 5 ↓

Analogs

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Popular Name: N-[[4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine N-[[4-[(4-bromo-3,5-dimethyl-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) 2.29 6.18 -40.26 2 4 1 47 344.302 5 ↓
Hi High (pH 8-9.5) 2.29 4.99 -6.42 1 4 0 43 343.294 5 ↓

Analogs

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Popular Name: N-[[4-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine N-[[4-[(4-bromo-3,5-dimethyl-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) 2.50 6.39 -42.04 2 4 1 47 344.302 6 ↓
Hi High (pH 8-9.5) 2.50 5.06 -11.15 1 4 0 43 343.294 6 ↓

Analogs

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Popular Name: N-[[4-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-1-amine N-[[4-[(4-chloro-3,5-dimethyl-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) 2.61 7.01 -43.08 2 4 1 47 313.878 6 ↓
Hi High (pH 8-9.5) 2.61 5.66 -6.43 1 4 0 43 312.87 6 ↓

Analogs

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Popular Name: N-[[4-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-2-amine N-[[4-[(4-chloro-3,5-dimethyl-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) 2.68 6.51 -38.32 2 4 1 47 313.878 5 ↓
Hi High (pH 8-9.5) 2.68 5.29 -6.32 1 4 0 43 312.87 5 ↓

Analogs

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Popular Name: [4-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methanamine [4-[(4-chloro-3,5-dimethyl-pyraz…

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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) 1.12 2.85 -46.92 3 4 1 58 257.77 3 ↓
Mid Mid (pH 6-8) 1.12 2.44 -8.31 2 4 0 57 256.762 3 ↓

Analogs

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Popular Name: 1-[4-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]-N-methyl-methanamine 1-[4-[(4-chloro-3,5-dimethyl-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) 1.49 4.72 -41.47 2 4 1 47 271.797 4 ↓
Hi High (pH 8-9.5) 1.49 3.28 -6.83 1 4 0 43 270.789 4 ↓

Analogs

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Popular Name: N-[[4-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[(4-chloro-3,5-dimethyl-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) 1.87 5.55 -41.42 2 4 1 47 285.824 5 ↓
Hi High (pH 8-9.5) 1.87 4.21 -11.3 1 4 0 43 284.816 5 ↓

Analogs

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Popular Name: N-[[4-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine N-[[4-[(4-chloro-3,5-dimethyl-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) 2.16 6.1 -40.3 2 4 1 47 299.851 5 ↓
Hi High (pH 8-9.5) 2.16 4.9 -6.5 1 4 0 43 298.843 5 ↓

Analogs

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Popular Name: N-[[4-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine N-[[4-[(4-chloro-3,5-dimethyl-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 6.3 -42.07 2 4 1 47 299.851 6 ↓
Hi High (pH 8-9.5) 2.37 4.97 -11.18 1 4 0 43 298.843 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-(pyrazol-1-ylmethyl)thiazol-2-yl]methyl]propan-1-amine 2-methyl-N-[[4-(pyrazol-1-ylmeth…

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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) 1.56 5.46 -40.9 2 4 1 47 251.379 6 ↓
Hi High (pH 8-9.5) 1.56 4.25 -8.84 1 4 0 43 250.371 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-(pyrazol-1-ylmethyl)thiazol-2-yl]methyl]propan-2-amine 2-methyl-N-[[4-(pyrazol-1-ylmeth…

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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) 1.63 4.98 -36.25 2 4 1 47 251.379 5 ↓
Hi High (pH 8-9.5) 1.63 3.72 -8.86 1 4 0 43 250.371 5 ↓

Analogs

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Popular Name: [4-(pyrazol-1-ylmethyl)thiazol-2-yl]methanamine [4-(pyrazol-1-ylmethyl)thiazol-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) 0.07 1.28 -45.37 3 4 1 58 195.271 3 ↓
Mid Mid (pH 6-8) 0.07 0.88 -9.89 2 4 0 57 194.263 3 ↓

Analogs

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Popular Name: N-methyl-1-[4-(pyrazol-1-ylmethyl)thiazol-2-yl]methanamine N-methyl-1-[4-(pyrazol-1-ylmethy…

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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) 0.44 3.16 -40.14 2 4 1 47 209.298 4 ↓
Hi High (pH 8-9.5) 0.44 1.72 -9.4 1 4 0 43 208.29 4 ↓

Analogs

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Popular Name: N-[[4-(pyrazol-1-ylmethyl)thiazol-2-yl]methyl]ethanamine N-[[4-(pyrazol-1-ylmethyl)thiazo…

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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 4.02 -40.24 2 4 1 47 223.325 5 ↓
Hi High (pH 8-9.5) 0.82 2.65 -9.2 1 4 0 43 222.317 5 ↓

Analogs

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Popular Name: N-[[4-(pyrazol-1-ylmethyl)thiazol-2-yl]methyl]propan-2-amine N-[[4-(pyrazol-1-ylmethyl)thiazo…

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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) 1.12 4.54 -38.56 2 4 1 47 237.352 5 ↓
Hi High (pH 8-9.5) 1.12 3.33 -9.1 1 4 0 43 236.344 5 ↓

Analogs

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Popular Name: N-[[4-(pyrazol-1-ylmethyl)thiazol-2-yl]methyl]propan-1-amine N-[[4-(pyrazol-1-ylmethyl)thiazo…

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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) 1.32 4.77 -40.92 2 4 1 47 237.352 6 ↓
Hi High (pH 8-9.5) 1.32 3.42 -9.07 1 4 0 43 236.344 6 ↓

Analogs

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Popular Name: N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-1-amine N-[[4-[(3,5-dimethylpyrazol-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) 2.01 6.52 -43.41 2 4 1 47 279.433 6 ↓
Hi High (pH 8-9.5) 2.01 5.16 -7.15 1 4 0 43 278.425 6 ↓

Analogs

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Popular Name: N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-2-amine N-[[4-[(3,5-dimethylpyrazol-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) 2.07 6.02 -38.65 2 4 1 47 279.433 5 ↓
Hi High (pH 8-9.5) 2.07 4.8 -7.04 1 4 0 43 278.425 5 ↓

Analogs

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Popular Name: [4-[(3,5-dimethylpyrazol-1-yl)methyl]thiazol-2-yl]methanamine [4-[(3,5-dimethylpyrazol-1-yl)me…

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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) 0.51 2.36 -47.6 3 4 1 58 223.325 3 ↓
Mid Mid (pH 6-8) 0.51 1.95 -9.11 2 4 0 57 222.317 3 ↓

Analogs

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Popular Name: 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiazol-2-yl]-N-methyl-methanamine 1-[4-[(3,5-dimethylpyrazol-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) 0.88 4.23 -42.16 2 4 1 47 237.352 4 ↓
Hi High (pH 8-9.5) 0.88 2.78 -7.61 1 4 0 43 236.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[(3,5-dimethylpyrazol-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) 1.26 5.06 -41.26 2 4 1 47 251.379 5 ↓
Hi High (pH 8-9.5) 1.26 3.72 -12.19 1 4 0 43 250.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine N-[[4-[(3,5-dimethylpyrazol-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) 1.56 5.59 -40.93 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 1.56 4.39 -7.18 1 4 0 43 264.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine N-[[4-[(3,5-dimethylpyrazol-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) 1.76 5.81 -42.02 2 4 1 47 265.406 6 ↓
Hi High (pH 8-9.5) 1.76 4.48 -12.06 1 4 0 43 264.398 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-[(4-methylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine 2-methyl-N-[[4-[(4-methylpyrazol…

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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) 1.94 6.13 -40.64 2 4 1 47 265.406 6 ↓
Hi High (pH 8-9.5) 1.94 4.92 -7.55 1 4 0 43 264.398 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-[(4-methylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine 2-methyl-N-[[4-[(4-methylpyrazol…

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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 5.64 -36.08 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.00 4.4 -7.49 1 4 0 43 264.398 5 ↓

Analogs

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Popular Name: [4-[(4-methylpyrazol-1-yl)methyl]thiazol-2-yl]methanamine [4-[(4-methylpyrazol-1-yl)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) 0.44 1.96 -45.15 3 4 1 58 209.298 3 ↓
Mid Mid (pH 6-8) 0.44 1.56 -9.75 2 4 0 57 208.29 3 ↓

Analogs

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Popular Name: N-methyl-1-[4-[(4-methylpyrazol-1-yl)methyl]thiazol-2-yl]methanamine N-methyl-1-[4-[(4-methylpyrazol-…

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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 3.83 -39.84 2 4 1 47 223.325 4 ↓
Hi High (pH 8-9.5) 0.82 2.39 -8.06 1 4 0 43 222.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-methylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[(4-methylpyrazol-1-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) 1.20 4.69 -40.03 2 4 1 47 237.352 5 ↓
Hi High (pH 8-9.5) 1.20 3.32 -9.1 1 4 0 43 236.344 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-methylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine N-[[4-[(4-methylpyrazol-1-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) 1.49 5.22 -37.87 2 4 1 47 251.379 5 ↓
Hi High (pH 8-9.5) 1.49 3.99 -7.68 1 4 0 43 250.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-methylpyrazol-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine N-[[4-[(4-methylpyrazol-1-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) 1.70 5.44 -40.72 2 4 1 47 251.379 6 ↓
Hi High (pH 8-9.5) 1.70 4.09 -8.96 1 4 0 43 250.371 6 ↓

Analogs

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Popular Name: N-[[4-[(4-chloropyrazol-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-1-amine N-[[4-[(4-chloropyrazol-1-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) 2.17 5.96 -40.8 2 4 1 47 285.824 6 ↓
Hi High (pH 8-9.5) 2.17 4.6 -8.22 1 4 0 43 284.816 6 ↓

Parameters Provided:

ring.id = 116654
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 = 116654 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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