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

• ChemBase编号: 358613
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(c2ncccc2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c24-19(25)18-17-16(21-12-22-17)7-9-23(18)11-13-4-3-5-14(10-13)15-6-1-2-8-20-15/h1-6,8,10,12,18H,7,9,11H2,(H,21,22)(H,24,25)
• InChIKey: IXWZZQWOHVBCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.923071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31915537
• LogD (pH = 7.4): -0.25159755
• Log P: -0.16062626
• 摩尔折射率: 93.5308 cm^3
• 极化性: 37.217854 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: 0.76
• LOG S: -4.36
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4