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

• ChemBase编号: 769618
• 分子式: C17H20F2N6
• 平均质量: 346.3777064
• 单一同位素质量: 346.17175111
• SMILES: n1c(nn(c1CCc1n(cnn1)C)CCCC)c1cc(c(cc1)F)F
• Canonical SMILES: CCCCn1nc(nc1CCc1nncn1C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N6/c1-3-4-9-25-15(7-8-16-22-20-11-24(16)2)21-17(23-25)12-5-6-13(18)14(19)10-12/h5-6,10-11H,3-4,7-9H2,1-2H3
• InChIKey: SAXJQQRCYLFAGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9241023
• LogD (pH = 7.4): 2.9250612
• Log P: 2.9250734
• 摩尔折射率: 115.1097 cm^3
• 极化性: 34.013985 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7