3-cyclohexyl-1-(2-hydroxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 723519
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCO)C1CCCCC1
• Canonical SMILES: OCCn1c(=O)n(c2c1cc(cn2)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C15H19N3O4/c19-7-6-17-12-8-10(14(20)21)9-16-13(12)18(15(17)22)11-4-2-1-3-5-11/h8-9,11,19H,1-7H2,(H,20,21)
• InChIKey: ZHAUURMLUXATIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-(2-hydroxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-cyclohexyl-1-(2-hydroxyethyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-cyclohexyl-1-(2-hydroxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7184427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40232673
• LogD (pH = 7.4): -1.9191232
• Log P: 1.3789446
• 摩尔折射率: 78.9459 cm^3
• 极化性: 29.912487 Å^3
• 极化表面积: 93.97 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.18
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4