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

• ChemBase编号: 749394
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1n(c(cc1)c1ccccc1)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-22-14(12-5-3-2-4-6-12)7-8-15(22)18(24)23-10-9-13-16(21-11-20-13)17(23)19(25)26/h2-8,11,17H,9-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: JLYGGVNKNONEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(1-methyl-5-phenylpyrrole-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(1-methyl-5-phenyl-1H-pyrrol-2-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: 3.288297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09755394
• LogD (pH = 7.4): -1.1532253
• Log P: 0.17970854
• 摩尔折射率: 95.7993 cm^3
• 极化性: 37.1248 Å^3
• 极化表面积: 91.22 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: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3