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Analogs

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Popular Name: 3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(1-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) 0.52 4.76 -14.21 0 5 0 53 218.26 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(1-methylpyrazo…

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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 2.21 -12.24 1 5 0 56 220.276 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(1-methylpyrazo…

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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) -0.09 2.93 -48.11 3 5 1 63 220.3 3 ↓
Hi High (pH 8-9.5) -0.09 2.53 -9.92 2 5 0 62 219.292 3 ↓

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(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) 0.29 4.8 -42.94 2 5 1 52 234.327 4 ↓
Hi High (pH 8-9.5) 0.29 3.35 -9.13 1 5 0 48 233.319 4 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-[(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) 0.67 5.6 -46.23 2 5 1 52 248.354 5 ↓
Hi High (pH 8-9.5) 0.67 4.23 -10.56 1 5 0 48 247.346 5 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-[(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) 1.17 6.35 -47.04 2 5 1 52 262.381 6 ↓
Hi High (pH 8-9.5) 1.17 4.99 -10.38 1 5 0 48 261.373 6 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-[(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) 0.96 6.18 -40.64 2 5 1 52 262.381 5 ↓
Hi High (pH 8-9.5) 0.96 4.96 -8.72 1 5 0 48 261.373 5 ↓

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanone 1-[3,5-dimethyl-1-[(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) 0.63 5.57 -12.4 0 5 0 53 232.287 3 ↓

Analogs

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Popular Name: 1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanone 1-[1-[(1-ethylpyrazol-4-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 6.44 -14.48 0 5 0 53 246.314 4 ↓

Analogs

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Popular Name: 1-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanone 1-[1-[(1-methylpyrazol-4-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) 0.18 4.42 -12.36 0 5 0 53 204.233 3 ↓

Analogs

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Popular Name: 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanone 1-[1-[(1-ethylpyrazol-4-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.56 5.28 -12.02 0 5 0 53 218.26 4 ↓

Analogs

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Popular Name: 1-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carbaldehyde 1-[(1-methylpyrazol-4-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) 0.08 3.71 -15.96 0 5 0 53 190.206 3 ↓

Analogs

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Popular Name: 1-[(1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbaldehyde 1-[(1-ethylpyrazol-4-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) 0.45 4.57 -15.57 0 5 0 53 204.233 4 ↓

Analogs

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Popular Name: 1-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-one 1-[1-[(1-methylpyrazol-4-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) 0.69 5.32 -12.08 0 5 0 53 218.26 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-one 1-[1-[(1-ethylpyrazol-4-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 6.18 -11.84 0 5 0 53 232.287 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-one 1-[3,5-dimethyl-1-[(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) 1.13 6.3 -15.06 0 5 0 53 246.314 4 ↓

Analogs

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Popular Name: 1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-1-one 1-[1-[(1-ethylpyrazol-4-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.51 7.16 -14.77 0 5 0 53 260.341 5 ↓

Analogs

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Popular Name: (1R)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanamine (1R)-1-[3,5-dimethyl-1-[(1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.40 3.69 -45.57 3 5 1 63 234.327 3 ↓
Hi High (pH 8-9.5) -1.40 3.38 -9.14 2 5 0 62 233.319 3 ↓

Analogs

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Popular Name: (1S)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanamine (1S)-1-[3,5-dimethyl-1-[(1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.40 3.61 -47.44 3 5 1 63 234.327 3 ↓
Hi High (pH 8-9.5) -1.40 3.35 -10.1 2 5 0 62 233.319 3 ↓

Analogs

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Popular Name: (1R)-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine (1R)-1-[1-[(1-ethylpyrazol-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) -1.03 4.52 -52.66 3 5 1 63 248.354 4 ↓
Hi High (pH 8-9.5) -1.03 4.47 -11.53 2 5 0 62 247.346 4 ↓

Analogs

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Popular Name: (1S)-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine (1S)-1-[1-[(1-ethylpyrazol-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) -1.03 4.55 -48.58 3 5 1 63 248.354 4 ↓
Hi High (pH 8-9.5) -1.03 4.22 -11.89 2 5 0 62 247.346 4 ↓

Analogs

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Popular Name: (1S)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-amine (1S)-1-[3,5-dimethyl-1-[(1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.90 4.4 -47.81 3 5 1 63 248.354 4 ↓
Hi High (pH 8-9.5) -0.90 4.06 -11.76 2 5 0 62 247.346 4 ↓
Lo Low (pH 4.5-6) -0.90 4.61 -103.05 4 5 2 65 249.362 4 ↓

Analogs

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Popular Name: (1R)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-amine (1R)-1-[3,5-dimethyl-1-[(1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.90 4.5 -49.05 3 5 1 63 248.354 4 ↓
Hi High (pH 8-9.5) -0.90 4.19 -10.8 2 5 0 62 247.346 4 ↓
Lo Low (pH 4.5-6) -0.90 4.72 -101.54 4 5 2 65 249.362 4 ↓

Analogs

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Popular Name: (1S)-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-1-amine (1S)-1-[1-[(1-ethylpyrazol-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) -0.53 5.27 -47.73 3 5 1 63 262.381 5 ↓
Hi High (pH 8-9.5) -0.53 4.96 -10.55 2 5 0 62 261.373 5 ↓
Lo Low (pH 4.5-6) -0.53 5.48 -103 4 5 2 65 263.389 5 ↓

Analogs

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Popular Name: (1R)-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]propan-1-amine (1R)-1-[1-[(1-ethylpyrazol-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) -0.53 5.36 -48.86 3 5 1 63 262.381 5 ↓
Hi High (pH 8-9.5) -0.53 5.05 -11.64 2 5 0 62 261.373 5 ↓
Lo Low (pH 4.5-6) -0.53 5.58 -101.6 4 5 2 65 263.389 5 ↓

Analogs

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Popular Name: [1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methanamine [1-[(1-methylpyrazol-4-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) -0.53 2 -49.9 3 5 1 63 192.246 3 ↓
Hi High (pH 8-9.5) -0.53 1.6 -9.14 2 5 0 62 191.238 3 ↓

Analogs

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Popular Name: [1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]methanamine [1-[(1-ethylpyrazol-4-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) -0.15 2.86 -49.5 3 5 1 63 206.273 4 ↓
Hi High (pH 8-9.5) -0.15 2.46 -9.5 2 5 0 62 205.265 4 ↓

Analogs

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Popular Name: (1S)-1-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanamine (1S)-1-[1-[(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) -1.85 2.66 -48.04 3 5 1 63 206.273 3 ↓
Hi High (pH 8-9.5) -1.85 2.33 -9.47 2 5 0 62 205.265 3 ↓

Analogs

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Popular Name: (1R)-1-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanamine (1R)-1-[1-[(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) -1.85 2.66 -47.2 3 5 1 63 206.273 3 ↓
Hi High (pH 8-9.5) -1.85 2.33 -9.25 2 5 0 62 205.265 3 ↓

Analogs

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Popular Name: (1R)-1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanamine (1R)-1-[1-[(1-ethylpyrazol-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) -1.47 3.53 -46.89 3 5 1 63 220.3 4 ↓
Hi High (pH 8-9.5) -1.47 3.2 -9.34 2 5 0 62 219.292 4 ↓

Analogs

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Popular Name: (1S)-1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]ethanamine (1S)-1-[1-[(1-ethylpyrazol-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) -1.47 3.53 -47.73 3 5 1 63 220.3 4 ↓
Hi High (pH 8-9.5) -1.47 3.19 -8.71 2 5 0 62 219.292 4 ↓

Analogs

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Popular Name: (1S)-1-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-amine (1S)-1-[1-[(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) -1.34 3.47 -47.58 3 5 1 63 220.3 4 ↓
Hi High (pH 8-9.5) -1.34 3.14 -9.35 2 5 0 62 219.292 4 ↓

Analogs

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Popular Name: (1R)-1-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-amine (1R)-1-[1-[(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) -1.34 3.47 -46.69 3 5 1 63 220.3 4 ↓
Hi High (pH 8-9.5) -1.34 3.15 -8.66 2 5 0 62 219.292 4 ↓

Analogs

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Popular Name: (1S)-1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-amine (1S)-1-[1-[(1-ethylpyrazol-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) -0.97 4.34 -47.2 3 5 1 63 234.327 5 ↓
Hi High (pH 8-9.5) -0.97 4 -8.96 2 5 0 62 233.319 5 ↓

Analogs

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Popular Name: (1R)-1-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]propan-1-amine (1R)-1-[1-[(1-ethylpyrazol-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) -0.97 4.34 -46.31 3 5 1 63 234.327 5 ↓
Hi High (pH 8-9.5) -0.97 4.02 -8.34 2 5 0 62 233.319 5 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[3,5-dimethyl-1-[(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) 1.47 6.6 -38.84 2 5 1 52 276.408 5 ↓
Hi High (pH 8-9.5) 1.47 5.39 -8.57 1 5 0 48 275.4 5 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]methyl]-2-methoxy-ethanamine N-[[3,5-dimethyl-1-[(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) 0.27 4.8 -42.29 2 6 1 61 278.38 7 ↓
Hi High (pH 8-9.5) 0.27 3.36 -10.49 1 6 0 57 277.372 7 ↓

Analogs

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Popular Name: N-[[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]-2-methoxy-ethanamine N-[[1-[(1-ethylpyrazol-4-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) 0.65 5.66 -47.27 2 6 1 61 292.407 8 ↓
Hi High (pH 8-9.5) 0.65 4.23 -13.56 1 6 0 57 291.399 8 ↓

Analogs

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Popular Name: (1R)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-N-methyl-ethanamine (1R)-1-[3,5-dimethyl-1-[(1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 5.43 -40.76 2 5 1 52 248.354 4 ↓
Hi High (pH 8-9.5) 0.85 4.26 -9.68 1 5 0 48 247.346 4 ↓

Analogs

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Popular Name: (1S)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-N-methyl-ethanamine (1S)-1-[3,5-dimethyl-1-[(1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 5.41 -42.35 2 5 1 52 248.354 4 ↓
Hi High (pH 8-9.5) 0.85 4.81 -8.66 1 5 0 48 247.346 4 ↓

Analogs

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Popular Name: (1R)-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-ethanamine (1R)-1-[1-[(1-ethylpyrazol-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) 1.22 6.27 -47.49 2 5 1 52 262.381 5 ↓
Hi High (pH 8-9.5) 1.22 5.17 -11.51 1 5 0 48 261.373 5 ↓

Analogs

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Popular Name: (1S)-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-ethanamine (1S)-1-[1-[(1-ethylpyrazol-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) 1.22 6.29 -43.79 2 5 1 52 262.381 5 ↓
Hi High (pH 8-9.5) 1.22 5.29 -10.45 1 5 0 48 261.373 5 ↓

Analogs

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Popular Name: (1S)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-N-ethyl-ethanamine (1S)-1-[3,5-dimethyl-1-[(1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 6.18 -42.67 2 5 1 52 262.381 5 ↓
Hi High (pH 8-9.5) 1.22 5.09 -11.44 1 5 0 48 261.373 5 ↓

Analogs

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Popular Name: (1R)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-N-ethyl-ethanamine (1R)-1-[3,5-dimethyl-1-[(1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 6.15 -43.1 2 5 1 52 262.381 5 ↓
Hi High (pH 8-9.5) 1.22 5.63 -10.62 1 5 0 48 261.373 5 ↓

Analogs

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Popular Name: (1S)-N-ethyl-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine (1S)-N-ethyl-1-[1-[(1-ethylpyraz…

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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) 1.60 7.04 -42.62 2 5 1 52 276.408 6 ↓
Hi High (pH 8-9.5) 1.60 5.95 -11.23 1 5 0 48 275.4 6 ↓

Analogs

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Popular Name: (1R)-N-ethyl-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethanamine (1R)-N-ethyl-1-[1-[(1-ethylpyraz…

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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) 1.60 7.02 -43 2 5 1 52 276.408 6 ↓
Hi High (pH 8-9.5) 1.60 6.49 -10.35 1 5 0 48 275.4 6 ↓

Analogs

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Popular Name: N-[(1S)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]ethyl]propan-1-amine N-[(1S)-1-[3,5-dimethyl-1-[(1-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) 1.73 6.94 -43.22 2 5 1 52 276.408 6 ↓
Hi High (pH 8-9.5) 1.73 5.84 -11.33 1 5 0 48 275.4 6 ↓

Analogs

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Popular Name: N-[(1R)-1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]ethyl]propan-1-amine N-[(1R)-1-[3,5-dimethyl-1-[(1-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) 1.73 6.92 -43.68 2 5 1 52 276.408 6 ↓
Hi High (pH 8-9.5) 1.73 6.38 -10.46 1 5 0 48 275.4 6 ↓

Analogs

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Popular Name: N-[(1S)-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethyl]propan-1-amine N-[(1S)-1-[1-[(1-ethylpyrazol-4-…

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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) 2.10 7.8 -43.18 2 5 1 52 290.435 7 ↓
Hi High (pH 8-9.5) 2.10 6.71 -11.09 1 5 0 48 289.427 7 ↓

Analogs

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Popular Name: N-[(1R)-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]ethyl]propan-1-amine N-[(1R)-1-[1-[(1-ethylpyrazol-4-…

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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) 2.10 7.78 -43.55 2 5 1 52 290.435 7 ↓
Hi High (pH 8-9.5) 2.10 7.25 -10.23 1 5 0 48 289.427 7 ↓

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 = 116665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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