2-(1-benzyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 354408
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12nc(c3cn(nc3)Cc3ccccc3)[nH]c2CCNC1C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-17(24)15-14-13(6-7-18-15)20-16(21-14)12-8-19-22(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,15,18H,6-7,9H2,(H,20,21)(H,23,24)
• InChIKey: FXNZYNHWWJHZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(1-benzylpyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-(1-benzyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3357604
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0943533
• LogD (pH = 7.4): -1.1224959
• Log P: -1.078344
• 摩尔折射率: 109.6338 cm^3
• 极化性: 34.173683 Å^3
• 极化表面积: 95.83 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: 0.18
• LOG S: -5.09
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4