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

• ChemBase编号: 771428
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@@H](C1CCCCC1)O)C2
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/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/h2,5-6,9-10,14,18,24H,1,3-4,7-8,11-13H2,(H,21,22)/t18-/m1/s1
• InChIKey: CQERMBFJDYLKAN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: (1R)-1-cyclohexyl-2-oxo-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: 11.712727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1337833
• LogD (pH = 7.4): 2.365463
• Log P: 2.3694887
• 摩尔折射率: 106.8961 cm^3
• 极化性: 38.02922 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: 2.94
• LOG S: -4.19
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3