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

• ChemBase编号: 438604
• 分子式: C16H23FN4O2S
• 平均质量: 354.4428232
• 单一同位素质量: 354.15257522
• SMILES: n1(c(nc(n1)CC(C)C)CCN(S(=O)(=O)C)C)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1nn(c(n1)CCN(S(=O)(=O)C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H23FN4O2S/c1-12(2)11-15-18-16(9-10-20(3)24(4,22)23)21(19-15)14-7-5-13(17)6-8-14/h5-8,12H,9-11H2,1-4H3
• InChIKey: PLPBUPHDVPCGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(4-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[1-(4-fluorophenyl)-3-isobutyl-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): 2.5917952
• LogD (pH = 7.4): 2.5918214
• Log P: 2.591822
• 摩尔折射率: 92.6524 cm^3
• 极化性: 36.177296 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: 2.69
• LOG S: -4.08
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6