2,3-dimethyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase编号: 862997
• 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)c1cc(S(=O)(=O)N)c(c(c1)C)C)CC(F)(F)F
• Canonical SMILES: Cc1nc(n(n1)CC(F)(F)F)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C13H15F3N4O2S/c1-7-4-10(5-11(8(7)2)23(17,21)22)12-18-9(3)19-20(12)6-13(14,15)16/h4-5H,6H2,1-3H3,(H2,17,21,22)
• InChIKey: CQRLOGWQMGTKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: 2,3-dimethyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.244485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8536296
• LogD (pH = 7.4): 2.8531332
• Log P: 2.8537014
• 摩尔折射率: 101.5519 cm^3
• 极化性: 30.115442 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.93
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4