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

• ChemBase编号: 774685
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: N1(C(=O)c2cn(nc2)c2c(OC)cccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H17N5O4/c1-27-16-5-3-2-4-14(16)23-8-11(7-21-23)17(24)22-9-13-12(19-10-20-13)6-15(22)18(25)26/h2-5,7-8,10,15H,6,9H2,1H3,(H,19,20)(H,25,26)
• InChIKey: IQFGOCDQBCABCU-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-6-carboxylic acid
• IUPAC传统名: 5-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0327685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0788112
• LogD (pH = 7.4): -2.299973
• Log P: -1.0043259
• 摩尔折射率: 95.9273 cm^3
• 极化性: 36.386513 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: 0.07
• LOG S: -3.25
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 4