4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methylphenol

• ChemBase编号: 651860
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(c(cc1)O)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C20H17F2N3O2/c1-11-8-12(2-5-18(11)26)20(27)25-7-6-16-17(10-25)24-19(23-16)14-4-3-13(21)9-15(14)22/h2-5,8-9,26H,6-7,10H2,1H3,(H,23,24)
• InChIKey: YJMWMNYEWCUBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methylphenol
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methylphenol
• 别名: 4-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.822246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.091384
• LogD (pH = 7.4): 3.1921847
• Log P: 3.2099316
• 摩尔折射率: 107.829 cm^3
• 极化性: 36.36761 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.0
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2