4-[1-(2-hydroxy-2-phenylethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

• ChemBase编号: 538913
• 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)c1ccc(C#N)cc1)CC(c1ccccc1)O
• Canonical SMILES: N#Cc1ccc(cc1)c1n(cnc1c1ccccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C24H19N3O/c25-15-18-11-13-21(14-12-18)24-23(20-9-5-2-6-10-20)26-17-27(24)16-22(28)19-7-3-1-4-8-19/h1-14,17,22,28H,16H2
• InChIKey: BGRUOFPZRFCUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxy-2-phenylethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile
• IUPAC传统名: 4-[3-(2-hydroxy-2-phenylethyl)-5-phenylimidazol-4-yl]benzonitrile
• 别名: 4-[1-(2-hydroxy-2-phenylethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.019426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3961673
• LogD (pH = 7.4): 4.6248493
• Log P: 4.6289883
• 摩尔折射率: 109.9841 cm^3
• 极化性: 44.826675 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: 3.78
• LOG S: -5.36
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 5