3-(1-{[4-(hydroxymethyl)phenyl]methyl}-4-phenyl-1H-imidazol-5-yl)benzonitrile

• ChemBase编号: 325731
• 分子式: C24H19N3O
• 平均质量: 365.42716
• 单一同位素质量: 365.15281224
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1c1cccc(c1)C#N)c1ccccc1
• InChI: InChI=1S/C24H19N3O/c25-14-20-5-4-8-22(13-20)24-23(21-6-2-1-3-7-21)26-17-27(24)15-18-9-11-19(16-28)12-10-18/h1-13,17,28H,15-16H2
• InChIKey: CICKWULMCRPNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(hydroxymethyl)phenyl]methyl}-4-phenyl-1H-imidazol-5-yl)benzonitrile
• IUPAC传统名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}-5-phenylimidazol-4-yl)benzonitrile
• 别名: 3-{1-[4-(hydroxymethyl)benzyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.034993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.268081
• LogD (pH = 7.4): 4.4880505
• Log P: 4.4919734
• 摩尔折射率: 110.8375 cm^3
• 极化性: 44.825275 Å^3
• 极化表面积: 61.84 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: 1
• Log P: 3.76
• LOG S: -5.34
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 5