(2R)-2-hydroxy-2-phenyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 700035
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@@H](c1ccccc1)O)C2
• Canonical SMILES: O[C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-18(14-7-3-1-4-8-14)20(25)23-12-11-16-17(13-23)22-19(21-16)15-9-5-2-6-10-15/h1-10,18,24H,11-13H2,(H,21,22)/t18-/m1/s1
• InChIKey: CFRJSAXLWFRROO-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-2-phenyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: (2R)-2-hydroxy-2-phenyl-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: (1R)-2-oxo-1-phenyl-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.662588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7439747
• LogD (pH = 7.4): 1.9756504
• Log P: 1.9796785
• 摩尔折射率: 105.7637 cm^3
• 极化性: 37.301605 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3