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

• ChemBase编号: 727533
• 分子式: C12H15F3N4O3S
• 平均质量: 352.3327096
• 单一同位素质量: 352.08169602
• SMILES: c1(nc(n(n1)CC(F)(F)F)CCN(S(=O)(=O)C)C)c1occc1
• Canonical SMILES: CN(S(=O)(=O)C)CCc1nc(nn1CC(F)(F)F)c1ccco1
• InChI: InChI=1S/C12H15F3N4O3S/c1-18(23(2,20)21)6-5-10-16-11(9-4-3-7-22-9)17-19(10)8-12(13,14)15/h3-4,7H,5-6,8H2,1-2H3
• InChIKey: SORDYWVQYHIBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(furan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[5-(furan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[3-(2-furyl)-1-(2,2,2-trifluoroethyl)-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): 1.2622793
• LogD (pH = 7.4): 1.2622814
• Log P: 1.2622814
• 摩尔折射率: 97.8289 cm^3
• 极化性: 29.26616 Å^3
• 极化表面积: 81.23 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.35
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6