5-(2,6-difluoro-4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 585058
• 分子式: C15H19F2N3OS
• 平均质量: 327.3926664
• 单一同位素质量: 327.12168968
• SMILES: c1(c2c(cc(cc2F)OC)F)nc(nn1CCC)CCSC
• Canonical SMILES: CCCn1nc(nc1c1c(F)cc(cc1F)OC)CCSC
• InChI: InChI=1S/C15H19F2N3OS/c1-4-6-20-15(18-13(19-20)5-7-22-3)14-11(16)8-10(21-2)9-12(14)17/h8-9H,4-7H2,1-3H3
• InChIKey: GFXVDZGWNSZLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluoro-4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,6-difluoro-4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1-propyl-1,2,4-triazole
• 别名: 5-(2,6-difluoro-4-methoxyphenyl)-3-[2-(methylthio)ethyl]-1-propyl-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): 4.149302
• LogD (pH = 7.4): 4.149313
• Log P: 4.1493134
• 摩尔折射率: 107.1113 cm^3
• 极化性: 32.37139 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.42
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7