UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(2-Bromo-4,5-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde 3-(2-Bromo-4,5-dimethoxyphenyl)-…

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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) 2.09 3.9 -8.9 1 5 0 64 311.135 4 ↓
Mid Mid (pH 6-8) 2.09 4.14 -10.15 1 5 0 64 311.135 4 ↓

Analogs

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Popular Name: 2,3-Dihydro-1,4-benzodioxin-6-yl[3-(3,4,5-trimethoxyphenyl)-2-oxiranyl]methanone 2,3-Dihydro-1,4-benzodioxin-6-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 5.55 -22.66 0 7 0 76 372.373 6 ↓

Analogs

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Popular Name: 2,3-Dihydro-1,4-benzodioxin-6-yl[3-(3,4,5-trimethoxyphenyl)-2-oxiranyl]methanone 2,3-Dihydro-1,4-benzodioxin-6-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 5.71 -17.26 0 7 0 76 372.373 6 ↓

Analogs

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Popular Name: 2,3-Dihydro-1,4-benzodioxin-6-yl[3-(3,4,5-trimethoxyphenyl)-2-oxiranyl]methanone 2,3-Dihydro-1,4-benzodioxin-6-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 5.95 -16.9 0 7 0 76 372.373 6 ↓

Analogs

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Popular Name: 2,3-Dihydro-1,4-benzodioxin-6-yl[3-(3,4,5-trimethoxyphenyl)-2-oxiranyl]methanone 2,3-Dihydro-1,4-benzodioxin-6-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 5.8 -22.04 0 7 0 76 372.373 6 ↓

Analogs

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Popular Name: 8-Methoxy-6-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propenyl]-2H-1,4-benzoxazin-3(4H)-one 8-Methoxy-6-[(1E)-3-(4-methoxyph…

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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 5.68 -14.32 1 6 0 74 339.347 5 ↓

Analogs

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Popular Name: (2E)-3-(2-Chloro-3,4,5-trimethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propen-1-one (2E)-3-(2-Chloro-3,4,5-trimethox…

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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) 3.58 8.1 -15.62 0 6 0 63 390.819 6 ↓

Analogs

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Popular Name: 4-(4-Methoxyphenyl)-5-nitro-2H-1,2,3-triazole 4-(4-Methoxyphenyl)-5-nitro-2H-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) 1.60 4.03 -34.55 0 7 -1 95 219.18 3 ↓
Lo Low (pH 4.5-6) 1.60 4.06 -7.21 1 7 0 97 220.188 3 ↓

Analogs

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Popular Name: 1,4,5,6,7,8-Hexahydrocyclohepta[c]pyrazole hydrochloride 1,4,5,6,7,8-Hexahydrocyclohepta[…

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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 3.91 -4.58 1 2 0 29 136.198 0 ↓

Analogs

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Popular Name: 1-(3-Bromo-4,5-dimethoxyphenyl)-2-nitroethanone 1-(3-Bromo-4,5-dimethoxyphenyl)-…

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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) 2.94 5.71 -39.58 0 6 -1 87 303.088 4 ↓
Lo Low (pH 4.5-6) 1.82 6.3 -12.61 0 6 0 81 304.096 5 ↓

Analogs

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Popular Name: [3-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-oxiranyl](phenyl)methanone [3-(4,7-Dimethoxy-1,3-benzodioxo…

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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) 2.54 4.64 -13.03 0 6 0 67 328.32 5 ↓

Analogs

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Popular Name: [3-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-oxiranyl](phenyl)methanone [3-(4,7-Dimethoxy-1,3-benzodioxo…

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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) 2.54 4.84 -13.35 0 6 0 67 328.32 5 ↓

Analogs

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Popular Name: [3-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-oxiranyl](phenyl)methanone [3-(4,7-Dimethoxy-1,3-benzodioxo…

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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) 2.54 5.15 -11.34 0 6 0 67 328.32 5 ↓

Analogs

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Popular Name: [3-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-oxiranyl](phenyl)methanone [3-(4,7-Dimethoxy-1,3-benzodioxo…

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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) 2.54 4.55 -13.71 0 6 0 67 328.32 5 ↓

Analogs

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Popular Name: 2-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-3,3-dimethoxy-1-(4-methoxyphenyl)-1-propanone 2-(4,7-Dimethoxy-1,3-benzodioxol…

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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) 2.72 5.04 -12.01 0 8 0 82 404.415 9 ↓

Analogs

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Popular Name: 2-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-3,3-dimethoxy-1-(4-methoxyphenyl)-1-propanone 2-(4,7-Dimethoxy-1,3-benzodioxol…

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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) 2.72 5.02 -12.04 0 8 0 82 404.415 9 ↓

Analogs

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Popular Name: 2E)-3-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-one 2E)-3-(4,7-Dimethoxy-1,3-benzodi…

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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) 3.74 7.33 -14.16 0 5 0 54 326.348 5 ↓

Analogs

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Popular Name: 5-(4-Methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-amine 5-(4-Methoxyphenyl)-4-(3,4,5-tri…

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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) 3.01 5.42 -10.61 3 7 0 92 355.394 6 ↓
Mid Mid (pH 6-8) 3.01 5.33 -11.52 3 7 0 92 355.394 6 ↓
Mid Mid (pH 6-8) 3.01 5.55 -39.86 4 7 1 93 356.402 6 ↓

Analogs

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Popular Name: 1-(8-Methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)ethanone 1-(8-Methoxy-2,3-dihydro-1,4-ben…

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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 7.09 -14.55 0 5 0 54 314.337 5 ↓

Analogs

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Popular Name: 1-(3-Bromo-4,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone 1-(3-Bromo-4,5-dimethoxyphenyl)-…

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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) 3.90 8.04 -10.37 0 4 0 45 365.223 6 ↓

Analogs

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Popular Name: 2-(7-Methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)ethanone 2-(7-Methoxy-1,3-benzodioxol-5-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) 3.00 6.01 -15.41 0 5 0 54 300.31 5 ↓

Analogs

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Popular Name: 4-Hydroxy-5,7-dimethoxy-3-quinolinecarbonitrile 4-Hydroxy-5,7-dimethoxy-3-quinol…

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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

Analogs

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Popular Name: 3-(3-Bromo-4,5-dimethoxyphenyl)-3-oxopropanenitrile 3-(3-Bromo-4,5-dimethoxyphenyl)-…

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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) 1.50 5.43 -15.69 0 4 0 59 284.109 4 ↓

Analogs

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Popular Name: 1-(7-Methoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)ethanone 1-(7-Methoxy-1,3-benzodioxol-5-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) 3.00 6.02 -14.57 0 5 0 54 300.31 5 ↓

Analogs

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Popular Name: 1-(4-Methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethanone 1-(4-Methoxyphenyl)-2-(3,4,5-tri…

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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) 2.95 7.18 -14.78 0 5 0 54 316.353 7 ↓

Analogs

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Popular Name: (1Z)-3-Ethyl-1-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-pentanethione (1Z)-3-Ethyl-1-(3-ethyl-1,3-benz…

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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 12.11 -9.99 0 1 0 4 291.485 5 ↓
Lo Low (pH 4.5-6) 2.04 11.39 -22.07 0 1 1 4 292.493 5 ↓
Lo Low (pH 4.5-6) 2.05 11.58 -25.83 0 1 1 4 292.493 6 ↓

Analogs

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Popular Name: (1E)-1-(1,3,3-Trimethyl-1,3-dihydro-2H-indol-2-ylidene)-2-butanone (1E)-1-(1,3,3-Trimethyl-1,3-dihy…

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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) 3.68 8.98 -5.5 0 2 0 20 229.323 2 ↓
Mid Mid (pH 6-8) 3.68 8.97 -6.92 0 2 0 20 229.323 2 ↓

Analogs

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Popular Name: 4-[5-(3-Pyridinyl)-1H-1,2,4-triazol-3-yl]-phenol 4-[5-(3-Pyridinyl)-1H-1,2,4-tria…

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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 3.59 -9.49 2 5 0 75 238.25 2 ↓

Analogs

43404199
43404199
43404211
43404211
43404219
43404219
43404227
43404227
43404249
43404249

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Popular Name: 6-(4-Fluorophenyl)-2-hydroxy-3-pyridinecarboxylic acid 6-(4-Fluorophenyl)-2-hydroxy-3-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) 1.94 6.56 -64.12 1 4 -1 73 232.19 2 ↓

Analogs

37995406
37995406
37995407
37995407

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Popular Name: 1-(2-Adamantyl)piperazine 1-(2-Adamantyl)piperazine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 7.25 -118.23 3 2 2 21 222.376 1 ↓
Hi High (pH 8-9.5) 2.41 5.79 -38.14 2 2 1 20 221.368 1 ↓
Mid Mid (pH 6-8) 2.41 5.88 -31.18 2 2 1 16 221.368 1 ↓

Analogs

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Popular Name: methyl (2Z)-3-(5-amino-1H-1,2,4-triazol-3-yl)acrylate methyl (2Z)-3-(5-amino-1H-1,2,4-…

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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) -0.29 3.74 -13.23 3 6 0 94 168.156 3 ↓
Ref Reference (pH 7) -0.29 3.1 -12.14 3 6 0 94 168.156 3 ↓

Analogs

39281106
39281106
39281108
39281108
39281182
39281182
39281184
39281184
40175841
40175841

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Popular Name: Ethyl [5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]acetate Ethyl [5-(4-chlorophenyl)-4H-1,2…

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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) 2.71 7.09 -10.54 1 5 0 68 265.7 5 ↓
Ref Reference (pH 7) 2.71 7.32 -12.38 1 5 0 68 265.7 5 ↓
Hi High (pH 8-9.5) 2.71 6.95 -43.64 0 5 -1 66 264.692 5 ↓

Analogs

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Popular Name: Benzoic acid, 3,4-dihydroxy-5-nitro- Benzoic acid, 3,4-dihydroxy-5-ni…

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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

Analogs

32151698
32151698

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Popular Name: 6-Chloro-4-hydroxy-3-quinolinecarbonitrile 6-Chloro-4-hydroxy-3-quinolineca…

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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) 1.04 5.24 -25.4 1 3 0 57 204.616 0 ↓
Mid Mid (pH 6-8) 2.34 4.83 -30.37 0 3 -1 60 203.608 0 ↓

Analogs

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Popular Name: 6-Fluoro-4-hydroxyquinoline-3-carbonitrile 6-Fluoro-4-hydroxyquinoline-3-ca…

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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

Analogs

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Popular Name: 3-Bromo-5-chloro-1H-1,2,4-triazole 3-Bromo-5-chloro-1H-1,2,4-triazole

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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) 1.52 2 -3.81 1 3 0 42 182.408 0 ↓
Ref Reference (pH 7) 1.52 2 -3.9 1 3 0 42 182.408 0 ↓

Analogs

34925936
34925936
40169531
40169531
40169533
40169533
40169580
40169580
40169589
40169589

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Popular Name: 3-(4-Nitrophenyl)-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole 3-(4-Nitrophenyl)-5-(3,4,5-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) 3.21 8.09 -12.09 1 9 0 115 356.338 6 ↓
Hi High (pH 8-9.5) 3.21 7.94 -37.08 0 9 -1 113 355.33 6 ↓

Analogs

12357684
12357684

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Popular Name: 4-Bromo-3-phenyl-1H-pyrazole 4-Bromo-3-phenyl-1H-pyrazole

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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 5.01 -4.29 1 2 0 29 223.073 1 ↓
Ref Reference (pH 7) 2.73 4.99 -6.53 1 2 0 29 223.073 1 ↓

Analogs

26509404
26509404
26509408
26509408
36946454
36946454
37302194
37302194
19536271
19536271

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Popular Name: 3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]propylamine trihydrochloride 3-[4-(1,3-Benzodioxol-5-ylmethyl…

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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) 0.60 3.35 -112.93 4 5 2 54 279.384 5 ↓
Mid Mid (pH 6-8) 0.60 3.35 -98.9 4 5 2 54 279.384 5 ↓
Mid Mid (pH 6-8) 0.60 1.02 -47.91 3 5 1 53 278.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-pyrazole-4,5-diamine 1H-pyrazole-4,5-diamine

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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) -0.66 -2.24 -6.12 5 4 0 81 98.109 0 ↓
Ref Reference (pH 7) -0.66 -2.24 -5.45 5 4 0 81 98.109 0 ↓
Ref Reference (pH 7) -1.44 -3.38 -28.63 5 4 1 78 99.117 0 ↓

Analogs

40175754
40175754
26507786
26507786

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Popular Name: 2-[5-(2-Pyridinyl)-1H-1,2,4-triazol-3-yl]phenylamine 2-[5-(2-Pyridinyl)-1H-1,2,4-tria…

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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) 1.91 5 -10.67 3 5 0 80 237.266 2 ↓
Hi High (pH 8-9.5) 1.91 4.15 -49.81 2 5 -1 79 236.258 2 ↓

Analogs

5043739
5043739

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Popular Name: 3-Methyl-1H-1,2,4-triazole-5-carboxylic acid 3-Methyl-1H-1,2,4-triazole-5-car…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.84 2.12 -54.26 1 5 -1 82 126.095 1 ↓
Ref Reference (pH 7) -0.84 2.13 -41.11 1 5 -1 82 126.095 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate methyl 3-bromo-1H-1,2,4-triazole…

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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) 0.46 1.93 -34.34 0 5 -1 66 204.991 2 ↓
Ref Reference (pH 7) 0.46 1.93 -34.49 0 5 -1 66 204.991 2 ↓
Lo Low (pH 4.5-6) 0.46 2.08 -4.8 1 5 0 68 205.999 2 ↓

Analogs

40169599
40169599

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Popular Name: 4-[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]phenol 4-[5-(4-Pyridinyl)-1H-1,2,4-tria…

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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) 1.86 3.59 -9.69 2 5 0 75 238.25 2 ↓

Analogs

40169582
40169582

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Popular Name: 5-(3-Nitrophenyl)-1H-1,2,4-triazole 5-(3-Nitrophenyl)-1H-1,2,4-triazole

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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) 1.44 6.07 -12.47 1 6 0 87 190.162 2 ↓
Ref Reference (pH 7) 1.44 6.01 -12.42 1 6 0 87 190.162 2 ↓
Hi High (pH 8-9.5) 1.44 5.88 -40.55 0 6 -1 86 189.154 2 ↓

Analogs

34978981
34978981
40175774
40175774
40175832
40175832

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-Methoxyphenyl)-1H-1,2,4-triazole 5-(3-Methoxyphenyl)-1H-1,2,4-tri…

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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) 1.54 4.67 -10.77 1 4 0 51 175.191 2 ↓
Ref Reference (pH 7) 1.54 4.61 -8.56 1 4 0 51 175.191 2 ↓

Analogs

26507876
26507876
26507880
26507880
40175754
40175754
40175826
40175826

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-yl]pyrazine 2-[5-(4-Methoxyphenyl)-4H-1,2,4-…

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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) 1.85 3.8 -11.84 1 6 0 77 253.265 3 ↓
Ref Reference (pH 7) 1.85 3.82 -9.36 1 6 0 77 253.265 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(3-Chlorophenyl)-4H-1,2,4-triazol-3-yl]pyridine 3-[5-(3-Chlorophenyl)-4H-1,2,4-t…

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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) 3.21 6.95 -7.9 1 4 0 54 256.696 2 ↓
Ref Reference (pH 7) 3.21 6.95 -8.17 1 4 0 54 256.696 2 ↓

Analogs

5911191
5911191

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine 3-[5-(4-Methoxyphenyl)-4H-1,2,4-…

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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) 2.61 5.74 -9.41 1 5 0 64 252.277 3 ↓
Ref Reference (pH 7) 2.61 5.73 -9.06 1 5 0 64 252.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1H-pyrazol-3-yl)pyridine 4-(1H-pyrazol-3-yl)pyridine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 2.77 -8.24 1 3 0 42 145.165 1 ↓
Ref Reference (pH 7) 0.70 2.69 -6.62 1 3 0 42 145.165 1 ↓
Lo Low (pH 4.5-6) 0.70 3.02 -35.36 2 3 1 43 146.173 1 ↓

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