2-[5-(2-methanesulfonylethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 364915
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: n1(c(nc(n1)CCSC)CCS(=O)(=O)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCCc1nc(n(n1)c1ccccc1C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H19N3O4S2/c1-23-9-7-13-16-14(8-10-24(2,21)22)18(17-13)12-6-4-3-5-11(12)15(19)20/h3-6H,7-10H2,1-2H3,(H,19,20)
• InChIKey: IQGNKVAHHRNEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methanesulfonylethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[5-(2-methanesulfonylethyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-{5-[2-(methylsulfonyl)ethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3620572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6892784
• LogD (pH = 7.4): -2.018578
• Log P: 1.4408567
• 摩尔折射率: 95.5866 cm^3
• 极化性: 37.110435 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 8