1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 538476
• 分子式: C13H14F3N3
• 平均质量: 269.2655696
• 单一同位素质量: 269.11398212
• SMILES: c1(ncnn1CCCC)Cc1c(c(c(cc1)F)F)F
• Canonical SMILES: CCCCn1ncnc1Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C13H14F3N3/c1-2-3-6-19-11(17-8-18-19)7-9-4-5-10(14)13(16)12(9)15/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: OSEGYNNBWBWKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-[(2,3,4-trifluorophenyl)methyl]-1,2,4-triazole
• 别名: 1-butyl-5-(2,3,4-trifluorobenzyl)-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): 3.4236434
• LogD (pH = 7.4): 3.4239912
• Log P: 3.4239955
• 摩尔折射率: 77.8209 cm^3
• 极化性: 24.05961 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: 2.77
• LOG S: -3.53
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5