2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylphenol

• ChemBase编号: 599124
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)c1c(c(ccc1)C)O)C2
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H18FN3O2/c1-12-4-2-7-15(18(12)25)20(26)24-9-8-16-17(11-24)23-19(22-16)13-5-3-6-14(21)10-13/h2-7,10,25H,8-9,11H2,1H3,(H,22,23)
• InChIKey: GQVDHBZFEIYWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylphenol
• IUPAC传统名: 2-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylphenol
• 别名: 2-{[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.546548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5057747
• LogD (pH = 7.4): 3.6840148
• Log P: 3.7172296
• 摩尔折射率: 107.6126 cm^3
• 极化性: 36.657387 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: 2.7
• LOG S: -3.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2