5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 495700
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c1-10-13(22-16(21-10)11-5-3-2-4-6-11)17(24)23-8-7-12-14(20-9-19-12)15(23)18(25)26/h2-6,9,15H,7-8H2,1H3,(H,19,20)(H,21,22)(H,25,26)
• InChIKey: RSHRFVGBQPXQSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.012485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21602784
• LogD (pH = 7.4): -1.4597147
• Log P: -0.14780518
• 摩尔折射率: 104.0867 cm^3
• 极化性: 35.601315 Å^3
• 极化表面积: 114.97 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: 3
• Log P: 0.14
• LOG S: -3.19
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 3