1-(3,4-difluorophenyl)-5-(2-methyloxolan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 606245
• 分子式: C16H19F2N3OS
• 平均质量: 339.4033664
• 单一同位素质量: 339.12168968
• SMILES: c1(n(nc(n1)CCSC)c1cc(c(cc1)F)F)C1(OCCC1)C
• Canonical SMILES: CSCCc1nn(c(n1)C1(C)CCCO1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H19F2N3OS/c1-16(7-3-8-22-16)15-19-14(6-9-23-2)20-21(15)11-4-5-12(17)13(18)10-11/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: PYTGFILAYHGYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-5-(2-methyloxolan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-difluorophenyl)-5-(2-methyloxolan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(3,4-difluorophenyl)-5-(2-methyltetrahydrofuran-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8997934
• LogD (pH = 7.4): 3.899798
• Log P: 3.8997982
• 摩尔折射率: 88.6259 cm^3
• 极化性: 33.56422 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5