(2R)-2-cyclohexyl-1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxyethan-1-one

• ChemBase编号: 427247
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(nc2c([nH]1)CCN(C(=O)[C@@H](C1CCCCC1)O)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C20H23F2N3O2/c21-13-6-7-14(15(22)10-13)19-23-16-8-9-25(11-17(16)24-19)20(27)18(26)12-4-2-1-3-5-12/h6-7,10,12,18,26H,1-5,8-9,11H2,(H,23,24)/t18-/m1/s1
• InChIKey: BEIVCKTWTOMXHE-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxyethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxyethanone
• 别名: (1R)-1-cyclohexyl-2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 11.262636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5365014
• LogD (pH = 7.4): 2.6531143
• Log P: 2.6548927
• 摩尔折射率: 107.3289 cm^3
• 极化性: 37.411312 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: 2.83
• LOG S: -4.35
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3