4-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid

• ChemBase编号: 685295
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c([nH]c2c1CN(CC2)Cc1ccc(C(=O)O)cc1)c1cnccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c24-19(25)14-5-3-13(4-6-14)11-23-9-7-16-17(12-23)22-18(21-16)15-2-1-8-20-10-15/h1-6,8,10H,7,9,11-12H2,(H,21,22)(H,24,25)
• InChIKey: RZFDCXHJLWQVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• 别名: 4-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.12349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85613585
• LogD (pH = 7.4): -1.0434332
• Log P: -0.8056065
• 摩尔折射率: 105.1443 cm^3
• 极化性: 36.50662 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.14
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4