5-[2-(3,4-difluorophenyl)ethyl]-3-methyl-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 489369
• 分子式: C14H17F2N3
• 平均质量: 265.3016864
• 单一同位素质量: 265.139054
• SMILES: n1c(n(nc1C)CCC)CCc1cc(c(cc1)F)F
• Canonical SMILES: CCCn1nc(nc1CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C14H17F2N3/c1-3-8-19-14(17-10(2)18-19)7-5-11-4-6-12(15)13(16)9-11/h4,6,9H,3,5,7-8H2,1-2H3
• InChIKey: YLSXXASGEZPIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-difluorophenyl)ethyl]-3-methyl-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(3,4-difluorophenyl)ethyl]-3-methyl-1-propyl-1,2,4-triazole
• 别名: 5-[2-(3,4-difluorophenyl)ethyl]-3-methyl-1-propyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7557569
• LogD (pH = 7.4): 3.7564416
• Log P: 3.7564504
• 摩尔折射率: 82.2289 cm^3
• 极化性: 25.955357 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.62
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5