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

• ChemBase编号: 582687
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2c(n(nc2)c2ccccc2)C)nc2C(C(=O)O)NCCc2[nH]1
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-10-12(9-19-22(10)11-5-3-2-4-6-11)16-20-13-7-8-18-15(17(23)24)14(13)21-16/h2-6,9,15,18H,7-8H2,1H3,(H,20,21)(H,23,24)
• InChIKey: VEVDXNSHQPCJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(5-methyl-1-phenylpyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-(5-methyl-1-phenyl-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: 0.64999443
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9609738
• LogD (pH = 7.4): -0.9887502
• Log P: -0.94475037
• 摩尔折射率: 99.6292 cm^3
• 极化性: 34.844036 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.98
• LOG S: -4.46
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3