3-cyclopentyl-5-(2-methanesulfonylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 490181
• 分子式: C12H18F3N3O2S
• 平均质量: 325.3504296
• 单一同位素质量: 325.10718249
• SMILES: n1c(nn(c1CCS(=O)(=O)C)CC(F)(F)F)C1CCCC1
• Canonical SMILES: FC(Cn1nc(nc1CCS(=O)(=O)C)C1CCCC1)(F)F
• InChI: InChI=1S/C12H18F3N3O2S/c1-21(19,20)7-6-10-16-11(9-4-2-3-5-9)17-18(10)8-12(13,14)15/h9H,2-8H2,1H3
• InChIKey: ITGRDLLCHAIGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-(2-methanesulfonylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-(2-methanesulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-cyclopentyl-5-[2-(methylsulfonyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7480532
• LogD (pH = 7.4): 1.7480992
• Log P: 1.7480998
• 摩尔折射率: 83.8422 cm^3
• 极化性: 27.477114 Å^3
• 极化表面积: 64.85 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: 1.57
• LOG S: -2.91
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6