4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 557438
• 分子式: C16H14N4O4S
• 平均质量: 358.37176
• 单一同位素质量: 358.07357595
• SMILES: c1(c(=O)c(cn(c1)CCSc1ncn[nH]1)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(CCSc2ncn[nH]2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C16H14N4O4S/c21-14-12(15(22)23)8-20(6-7-25-16-17-10-18-19-16)9-13(14)24-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,22,23)(H,17,18,19)
• InChIKey: FHBJFAQRMFPHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-oxo-5-phenoxy-1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyridine-3-carboxylic acid
• 别名: 4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3997672
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.17736658
• LogD (pH = 7.4): -1.4175199
• Log P: 2.2732377
• 摩尔折射率: 94.5986 cm^3
• 极化性: 34.915474 Å^3
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.67
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 7