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

• ChemBase编号: 735528
• 分子式: C13H15F3N4O2S
• 平均质量: 348.3440096
• 单一同位素质量: 348.0867814
• SMILES: c1(nc(nn1CC(F)(F)F)c1ccccc1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(c1nc(nn1CC(F)(F)F)c1ccccc1)NS(=O)(=O)C
• InChI: InChI=1S/C13H15F3N4O2S/c1-9(19-23(2,21)22)12-17-11(10-6-4-3-5-7-10)18-20(12)8-13(14,15)16/h3-7,9,19H,8H2,1-2H3
• InChIKey: COCBJQCLVFOEKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.397246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.304805
• LogD (pH = 7.4): 2.3044147
• Log P: 2.3048139
• 摩尔折射率: 100.3358 cm^3
• 极化性: 30.363317 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: 2.45
• LOG S: -3.83
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5