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

• ChemBase编号: 507195
• 分子式: C14H16F3N3O3S
• 平均质量: 363.3553496
• 单一同位素质量: 363.08644705
• SMILES: n1(c(nc(n1)COc1ccccc1)CCS(=O)(=O)C)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1CCS(=O)(=O)C)COc1ccccc1)(F)F
• InChI: InChI=1S/C14H16F3N3O3S/c1-24(21,22)8-7-13-18-12(19-20(13)10-14(15,16)17)9-23-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: BXKHYEZYHYTVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6805552
• LogD (pH = 7.4): 1.6805636
• Log P: 1.6805637
• 摩尔折射率: 93.2031 cm^3
• 极化性: 31.14446 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 8