5-(3,5-difluoropyridine-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 474021
• 分子式: C13H10F2N4O3
• 平均质量: 308.2403064
• 单一同位素质量: 308.07209664
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1ncc(cc1F)F
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C13H10F2N4O3/c14-6-3-7(15)9(16-4-6)12(20)19-2-1-8-10(18-5-17-8)11(19)13(21)22/h3-5,11H,1-2H2,(H,17,18)(H,21,22)
• InChIKey: ZMRYJRJWEHCGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-difluoropyridine-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(3,5-difluoropyridine-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(3,5-difluoro-2-pyridinyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5956593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2626653
• LogD (pH = 7.4): -2.509912
• Log P: -1.1355131
• 摩尔折射率: 69.1565 cm^3
• 极化性: 25.553068 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.94
• LOG S: -1.1
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2