N-(2-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 655437
• 分子式: C16H19F3N4O2S
• 平均质量: 388.4078696
• 单一同位素质量: 388.11808153
• SMILES: n1(nc(nc1CCN(S(=O)(=O)C)C)C1CC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(S(=O)(=O)C)CCc1nc(nn1c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C16H19F3N4O2S/c1-22(26(2,24)25)10-9-14-20-15(11-7-8-11)21-23(14)13-6-4-3-5-12(13)16(17,18)19/h3-6,11H,7-10H2,1-2H3
• InChIKey: DNOOSYGOFHSEDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.66121
• LogD (pH = 7.4): 2.661232
• Log P: 2.6612322
• 摩尔折射率: 92.0324 cm^3
• 极化性: 35.086353 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.11
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5