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

• ChemBase编号: 835571
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O3/c1-12-10-15(13(2)24(12)14-6-4-3-5-7-14)19(25)23-9-8-16-17(22-11-21-16)18(23)20(26)27/h3-7,10-11,18H,8-9H2,1-2H3,(H,21,22)(H,26,27)
• InChIKey: WUIMCZBQGBVZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-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: 3.3503284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.671691
• LogD (pH = 7.4): -0.5796942
• Log P: 0.7542294
• 摩尔折射率: 111.3044 cm^3
• 极化性: 38.233368 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: 0.86
• LOG S: -2.59
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3