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

• ChemBase编号: 758060
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCSCC)C1CCCCC1
• Canonical SMILES: CCSCCn1c(=O)n(c2c1cc(cn2)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C17H23N3O3S/c1-2-24-9-8-19-14-10-12(16(21)22)11-18-15(14)20(17(19)23)13-6-4-3-5-7-13/h10-11,13H,2-9H2,1H3,(H,21,22)
• InChIKey: PTNJJYRYVBCYOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7184842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.333212
• LogD (pH = 7.4): -0.18360597
• Log P: 3.114446
• 摩尔折射率: 94.5773 cm^3
• 极化性: 35.978447 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.16
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 6