2-(4-carbamoylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 358112
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1[nH]c2c(n1)C(NCC2)C(=O)O
• InChI: InChI=1S/C14H14N4O3/c15-12(19)7-1-3-8(4-2-7)13-17-9-5-6-16-11(14(20)21)10(9)18-13/h1-4,11,16H,5-6H2,(H2,15,19)(H,17,18)(H,20,21)
• InChIKey: VTHXJUQPLMVCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(4-carbamoylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-[4-(aminocarbonyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1250052
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4206607
• LogD (pH = 7.4): -2.4189498
• Log P: -2.3857317
• 摩尔折射率: 85.1962 cm^3
• 极化性: 28.865719 Å^3
• 极化表面积: 121.1 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: 4
• Log P: -0.85
• LOG S: -3.94
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 3