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

• ChemBase编号: 638719
• 分子式: C14H15N3O3S2
• 平均质量: 337.4172
• 单一同位素质量: 337.05548336
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C14H15N3O3S2/c1-2-21-10-4-3-9(22-10)13(18)17-6-5-8-11(16-7-15-8)12(17)14(19)20/h3-4,7,12H,2,5-6H2,1H3,(H,15,16)(H,19,20)
• InChIKey: YWXDBBUWUZLZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[5-(ethylthio)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1738477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2603424
• LogD (pH = 7.4): -0.98946583
• Log P: 0.34186023
• 摩尔折射率: 84.8591 cm^3
• 极化性: 32.246113 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.33
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4