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

• ChemBase编号: 729597
• 分子式: C16H17FN4O3S
• 平均质量: 364.3945832
• 单一同位素质量: 364.10053964
• SMILES: n1c(nc(n1c1ccc(cc1)F)CCN(S(=O)(=O)C)C)c1occc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CCN(S(=O)(=O)C)C)c1ccco1
• InChI: InChI=1S/C16H17FN4O3S/c1-20(25(2,22)23)10-9-15-18-16(14-4-3-11-24-14)19-21(15)13-7-5-12(17)6-8-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: LQJAUGQWNNIFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-fluorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[1-(4-fluorophenyl)-3-(2-furyl)-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): 2.1136167
• LogD (pH = 7.4): 2.1136177
• Log P: 2.1136177
• 摩尔折射率: 102.0535 cm^3
• 极化性: 36.06833 Å^3
• 极化表面积: 81.23 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.23
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5