3-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 676750
• 分子式: C14H15F3N4O2S
• 平均质量: 360.3547096
• 单一同位素质量: 360.0867814
• SMILES: n1c(n(nc1C1CC1)CC(F)(F)F)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1nc(nn1CC(F)(F)F)C1CC1)S(=O)(=O)N
• InChI: InChI=1S/C14H15F3N4O2S/c1-8-2-5-10(24(18,22)23)6-11(8)13-19-12(9-3-4-9)20-21(13)7-14(15,16)17/h2,5-6,9H,3-4,7H2,1H3,(H2,18,22,23)
• InChIKey: XHKOZTQXVOCJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methylbenzenesulfonamide
• 别名: 3-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.252149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0690444
• LogD (pH = 7.4): 3.0685337
• Log P: 3.0690916
• 摩尔折射率: 103.9099 cm^3
• 极化性: 31.29817 Å^3
• 极化表面积: 90.87 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: 2.08
• LOG S: -3.6
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5