1-butyl-3-cyclopropyl-5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazole

• ChemBase编号: 544380
• 分子式: C15H16F3N3
• 平均质量: 295.3028496
• 单一同位素质量: 295.12963219
• SMILES: c1(nc(nn1CCCC)C1CC1)c1c(c(c(cc1)F)F)F
• Canonical SMILES: CCCCn1nc(nc1c1ccc(c(c1F)F)F)C1CC1
• InChI: InChI=1S/C15H16F3N3/c1-2-3-8-21-15(19-14(20-21)9-4-5-9)10-6-7-11(16)13(18)12(10)17/h6-7,9H,2-5,8H2,1H3
• InChIKey: KMRZGYLKJVNIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-cyclopropyl-5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-cyclopropyl-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
• 别名: 1-butyl-3-cyclopropyl-5-(2,3,4-trifluorophenyl)-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): 4.655821
• LogD (pH = 7.4): 4.6558404
• Log P: 4.6558404
• 摩尔折射率: 95.7835 cm^3
• 极化性: 27.620062 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: 3.36
• LOG S: -4.22
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5