N-{4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 687356
• 分子式: C13H15F3N4O2S
• 平均质量: 348.3440096
• 单一同位素质量: 348.0867814
• SMILES: n1(c(nc(n1)C)c1ccc(NS(=O)(=O)CC)cc1)CC(F)(F)F
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C13H15F3N4O2S/c1-3-23(21,22)19-11-6-4-10(5-7-11)12-17-9(2)18-20(12)8-13(14,15)16/h4-7,19H,3,8H2,1-2H3
• InChIKey: LIZCQGHIAYNDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl}ethanesulfonamide
• 别名: N-{4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.444819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2113276
• LogD (pH = 7.4): 2.2078924
• Log P: 2.2114558
• 摩尔折射率: 100.8672 cm^3
• 极化性: 30.27852 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.16
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5