N-{2-[1-(4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 589985
• 分子式: C15H22N4O3S2
• 平均质量: 370.49018
• 单一同位素质量: 370.11333258
• SMILES: n1(c(nc(n1)CCSC)CCNS(=O)(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CSCCc1nn(c(n1)CCNS(=O)(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C15H22N4O3S2/c1-22-13-6-4-12(5-7-13)19-15(8-10-16-24(3,20)21)17-14(18-19)9-11-23-2/h4-7,16H,8-11H2,1-3H3
• InChIKey: UNLYBWBYXLNTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[2-(4-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-(2-{1-(4-methoxyphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.220453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6079781
• LogD (pH = 7.4): 1.607944
• Log P: 1.6080043
• 摩尔折射率: 97.3072 cm^3
• 极化性: 38.40096 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8