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

• ChemBase编号: 542527
• 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)Cc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C20H15FN4O3/c21-15-6-4-13(5-7-15)11-25-18-17(9-14(10-23-18)19(26)27)24(20(25)28)12-16-3-1-2-8-22-16/h1-10H,11-12H2,(H,26,27)
• InChIKey: PEPCZPSSLGKAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5737834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9484281
• LogD (pH = 7.4): -0.56381094
• Log P: 1.9355383
• 摩尔折射率: 98.4019 cm^3
• 极化性: 36.890545 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