5-[3-(4-fluorophenyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 625866
• 分子式: C20H16FN3O3
• 平均质量: 365.3577432
• 单一同位素质量: 365.11756961
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H16FN3O3/c21-15-6-4-12(5-7-15)13-2-1-3-14(10-13)19(25)24-9-8-16-17(23-11-22-16)18(24)20(26)27/h1-7,10-11,18H,8-9H2,(H,22,23)(H,26,27)
• InChIKey: OMMOQDCOHIJWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[3-(4-fluorophenyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(4'-fluorobiphenyl-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1155815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0873868
• LogD (pH = 7.4): -0.16199885
• Log P: 1.1686188
• 摩尔折射率: 96.6052 cm^3
• 极化性: 37.32406 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3