3-[(4-fluorophenyl)methyl]-2-oxo-1-(pyridin-4-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 347374
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccncc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C20H15FN4O3/c21-16-3-1-13(2-4-16)12-25-18-17(9-15(10-23-18)19(26)27)24(20(25)28)11-14-5-7-22-8-6-14/h1-10H,11-12H2,(H,26,27)
• InChIKey: NLOVTZLGSXNDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-2-oxo-1-(pyridin-4-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-2-oxo-1-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(4-fluorobenzyl)-2-oxo-1-(pyridin-4-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.696966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0870686
• LogD (pH = 7.4): -0.4788444
• Log P: 1.6389272
• 摩尔折射率: 98.9241 cm^3
• 极化性: 36.889526 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.87
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5