5-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 566776
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C18H17N5O4/c1-27-14-5-3-2-4-13(14)23-9-11(8-21-23)17(24)22-7-6-12-15(20-10-19-12)16(22)18(25)26/h2-5,8-10,16H,6-7H2,1H3,(H,19,20)(H,25,26)
• InChIKey: YFMCTIWWEIVCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[1-(2-methoxyphenyl)-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: 2.7085793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7864089
• LogD (pH = 7.4): -2.0339098
• Log P: -0.6568476
• 摩尔折射率: 96.0775 cm^3
• 极化性: 36.38527 Å^3
• 极化表面积: 113.34 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 4