5-(1-benzyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 454892
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cn(nc1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H17N5O3/c24-17(13-8-21-22(10-13)9-12-4-2-1-3-5-12)23-7-6-14-15(20-11-19-14)16(23)18(25)26/h1-5,8,10-11,16H,6-7,9H2,(H,19,20)(H,25,26)
• InChIKey: AUYJNQYGXYTZAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7906566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56073266
• LogD (pH = 7.4): -1.8084632
• Log P: -0.42922232
• 摩尔折射率: 104.7686 cm^3
• 极化性: 34.94332 Å^3
• 极化表面积: 104.11 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: -0.94
• LOG S: -2.27
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4