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

• ChemBase编号: 761577
• 分子式: C9H15F3N4O2S
• 平均质量: 300.3012096
• 单一同位素质量: 300.0867814
• SMILES: n1(c(nc(n1)C)CCN(S(=O)(=O)C)C)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)CCN(S(=O)(=O)C)C)CC(F)(F)F
• InChI: InChI=1S/C9H15F3N4O2S/c1-7-13-8(4-5-15(2)19(3,17)18)16(14-7)6-9(10,11)12/h4-6H2,1-3H3
• InChIKey: WTLLUUFAEUOLIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36327747
• LogD (pH = 7.4): 0.36334488
• Log P: 0.36334574
• 摩尔折射率: 74.6513 cm^3
• 极化性: 23.96071 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 0.86
• LOG S: -2.12
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5