5-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 392666
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: N1(C(=O)c2c(n[nH]c2)c2cc(OC)ccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H17N5O4/c1-27-11-4-2-3-10(5-11)16-12(7-21-22-16)17(24)23-8-14-13(19-9-20-14)6-15(23)18(25)26/h2-5,7,9,15H,6,8H2,1H3,(H,19,20)(H,21,22)(H,25,26)
• InChIKey: FHBWTWZERZAQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[3-(3-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: 3.2318811
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8221766
• LogD (pH = 7.4): -2.0446353
• Log P: -0.7466658
• 摩尔折射率: 96.0172 cm^3
• 极化性: 37.03816 Å^3
• 极化表面积: 124.2 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: 3
• Log P: -0.71
• LOG S: -2.58
• 极化表面积: 124.2 Å^2
• 可自由旋转的化学键: 4