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

• ChemBase编号: 682917
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cn(nc1)CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C14H17N5O4/c20-11(21)2-4-19-7-9(5-17-19)6-18-3-1-10-12(16-8-15-10)13(18)14(22)23/h5,7-8,13H,1-4,6H2,(H,15,16)(H,20,21)(H,22,23)
• InChIKey: FALOZOJCJSFVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.36190057
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.9308012
• LogD (pH = 7.4): -5.911945
• Log P: -3.674119
• 摩尔折射率: 90.6109 cm^3
• 极化性: 30.167807 Å^3
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.9
• LOG S: -3.29
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 6