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

• ChemBase编号: 406771
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(ncc(c1)CN1C(Cc2c(nc[nH]2)C1)C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-26-17-5-3-2-4-15(17)23-9-12(7-21-23)8-22-10-14-13(19-11-20-14)6-16(22)18(24)25/h2-5,7,9,11,16H,6,8,10H2,1H3,(H,19,20)(H,24,25)
• InChIKey: UVEBCARLJFIQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.110243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1485531
• LogD (pH = 7.4): -1.6585824
• Log P: -1.117891
• 摩尔折射率: 95.5982 cm^3
• 极化性: 36.859024 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -4.63
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5