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

• ChemBase编号: 610580
• 分子式: C19H19F3N4O3S2
• 平均质量: 472.5043696
• 单一同位素质量: 472.08506715
• SMILES: n1(c(nnc1CCNS(=O)(=O)c1cc(C(F)(F)F)ccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N4O3S2/c1-29-15-8-6-14(7-9-15)26-17(24-25-18(26)30-2)10-11-23-31(27,28)16-5-3-4-13(12-16)19(20,21)22/h3-9,12,23H,10-11H2,1-2H3
• InChIKey: IUIZFQQSPJVDIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.992137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6729212
• LogD (pH = 7.4): 3.671979
• Log P: 3.6729622
• 摩尔折射率: 124.5853 cm^3
• 极化性: 43.634193 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: 7
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.34
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5