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

• ChemBase编号: 726635
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(C(=O)O)cccc1)c1c[nH]nc1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H17N5O2/c23-17(24)13-4-2-1-3-11(13)9-22-6-5-14-15(10-22)21-16(20-14)12-7-18-19-8-12/h1-4,7-8H,5-6,9-10H2,(H,18,19)(H,20,21)(H,23,24)
• InChIKey: LPTZTVJLLRUVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• 别名: 2-{[2-(1H-pyrazol-4-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: 3.664787
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3436017
• LogD (pH = 7.4): -1.5985231
• Log P: -1.3208929
• 摩尔折射率: 100.9886 cm^3
• 极化性: 34.2238 Å^3
• 极化表面积: 97.9 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: 3
• Log P: 1.36
• LOG S: -2.72
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4