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

• ChemBase编号: 780304
• 分子式: C19H15FN4O3
• 平均质量: 366.3458032
• 单一同位素质量: 366.11281858
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C19H15FN4O3/c20-13-3-1-2-11(8-13)14-5-4-12(9-21-14)18(25)24-7-6-15-16(23-10-22-15)17(24)19(26)27/h1-5,8-10,17H,6-7H2,(H,22,23)(H,26,27)
• InChIKey: DBOBTVMKBUUIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[6-(3-fluorophenyl)pyridine-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[6-(3-fluorophenyl)pyridin-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: 2.4348888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24566112
• LogD (pH = 7.4): -1.0007426
• Log P: 0.3222634
• 摩尔折射率: 94.0763 cm^3
• 极化性: 36.46338 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.95
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3