5-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 838132
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ccc(OCc2ncccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-20(26)19-18-17(22-13-23-18)8-10-24(19)11-14-4-6-16(7-5-14)27-12-15-3-1-2-9-21-15/h1-7,9,13,19H,8,10-12H2,(H,22,23)(H,25,26)
• InChIKey: IFSBUZXKOBWXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[4-(2-pyridinylmethoxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.69577724
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46644327
• LogD (pH = 7.4): -0.5440221
• Log P: -0.3394799
• 摩尔折射率: 99.3202 cm^3
• 极化性: 38.385536 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.99
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6