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

• ChemBase编号: 560266
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c1-12-16(14(7-9-21-12)13-5-3-2-4-6-13)19(25)24-10-8-15-17(23-11-22-15)18(24)20(26)27/h2-7,9,11,18H,8,10H2,1H3,(H,22,23)(H,26,27)
• InChIKey: BSVODFXCSGOWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-4-phenylpyridine-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(2-methyl-4-phenylpyridine-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2-methyl-4-phenyl-3-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: 3.1795013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22849308
• LogD (pH = 7.4): -1.3761097
• Log P: -0.30916306
• 摩尔折射率: 98.8234 cm^3
• 极化性: 38.528843 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3