5-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 829784
• 分子式: C16H14N6O3
• 平均质量: 338.32076
• 单一同位素质量: 338.11273834
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1ccc(c2nc[nH]n2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)c1ccc(cc1)c1nc[nH]n1
• InChI: InChI=1S/C16H14N6O3/c23-15(10-3-1-9(2-4-10)14-19-8-20-21-14)22-6-5-11-12(18-7-17-11)13(22)16(24)25/h1-4,7-8,13H,5-6H2,(H,17,18)(H,24,25)(H,19,20,21)
• InChIKey: RQRYLWHRGDOFFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.9805353
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0876646
• LogD (pH = 7.4): -2.3135233
• Log P: -0.943969
• 摩尔折射率: 99.5252 cm^3
• 极化性: 32.99176 Å^3
• 极化表面积: 127.86 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.0
• LOG S: -2.12
• 极化表面积: 127.86 Å^2
• 可自由旋转的化学键: 3