1-(2,5-difluorophenyl)-5-[1-(ethanesulfonyl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 564386
• 分子式: C16H21F2N3O2S
• 平均质量: 357.4186464
• 单一同位素质量: 357.13225437
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1F)F)C(S(=O)(=O)CC)C
• Canonical SMILES: CCS(=O)(=O)C(c1nc(nn1c1cc(F)ccc1F)CC(C)C)C
• InChI: InChI=1S/C16H21F2N3O2S/c1-5-24(22,23)11(4)16-19-15(8-10(2)3)20-21(16)14-9-12(17)6-7-13(14)18/h6-7,9-11H,5,8H2,1-4H3
• InChIKey: WYZZJTGSAOBPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-difluorophenyl)-5-[1-(ethanesulfonyl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-difluorophenyl)-5-[1-(ethanesulfonyl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(2,5-difluorophenyl)-5-[1-(ethylsulfonyl)ethyl]-3-isobutyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 17.212963
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5933654
• LogD (pH = 7.4): 3.5933743
• Log P: 3.5933745
• 摩尔折射率: 89.7526 cm^3
• 极化性: 34.764896 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: 2.69
• LOG S: -4.11
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6