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

• ChemBase编号: 333684
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H19N5O2/c24-18(25)17-8-15-16(20-12-19-15)11-22(17)9-13-4-1-2-5-14(13)10-23-7-3-6-21-23/h1-7,12,17H,8-11H2,(H,19,20)(H,24,25)
• InChIKey: JZGSXJOWTDEKAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.83370566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4704118
• LogD (pH = 7.4): -1.2736528
• Log P: -1.2080486
• 摩尔折射率: 104.1233 cm^3
• 极化性: 35.418232 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -4.07
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5