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

• ChemBase编号: 557295
• 分子式: C16H13FN4O4
• 平均质量: 344.2972232
• 单一同位素质量: 344.09208314
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)N)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)Cn1c(=O)n(c2c1cc(cn2)C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H13FN4O4/c17-11-3-1-9(2-4-11)7-21-14-12(5-10(6-19-14)15(23)24)20(16(21)25)8-13(18)22/h1-6H,7-8H2,(H2,18,22)(H,23,24)
• InChIKey: VNBQKRKKYSKHHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7180176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.97367215
• LogD (pH = 7.4): -2.490244
• Log P: 0.8079919
• 摩尔折射率: 84.3752 cm^3
• 极化性: 31.377712 Å^3
• 极化表面积: 116.83 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: 2
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 120.21 Å^2
• 可自由旋转的化学键: 5