3-(4-chlorophenyl)-2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 699158
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1ccc(Cl)cc1)CO)c1c(nc[nH]1)C
• Canonical SMILES: OCC(n1cnc(c1c1[nH]cnc1C)c1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClN4O/c1-15-20(25-13-24-15)22-21(17-5-3-2-4-6-17)26-14-27(22)19(12-28)11-16-7-9-18(23)10-8-16/h2-10,13-14,19,28H,11-12H2,1H3,(H,24,25)
• InChIKey: MTTJIQWMCJNZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC传统名: 3-(4-chlorophenyl)-2-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]propan-1-ol
• 别名: 3-(4-chlorophenyl)-2-(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.028801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.98949
• LogD (pH = 7.4): 3.5810542
• Log P: 3.5984993
• 摩尔折射率: 111.2461 cm^3
• 极化性: 45.07849 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.04
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6