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

• ChemBase编号: 475985
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: N1(C(=O)c2cc(ncc2)CC)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C15H16N4O3/c1-2-10-5-9(3-4-16-10)14(20)19-7-12-11(17-8-18-12)6-13(19)15(21)22/h3-5,8,13H,2,6-7H2,1H3,(H,17,18)(H,21,22)
• InChIKey: NHPIZQOMXGCXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylpyridine-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2-ethylpyridine-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(2-ethylisonicotinoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1342516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3952844
• LogD (pH = 7.4): -2.6081347
• Log P: -1.3398755
• 摩尔折射率: 78.1639 cm^3
• 极化性: 29.499012 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.96
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3