1-(4-fluorophenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 741416
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)C1COCC1
• Canonical SMILES: CC(Cc1nn(c(n1)C1COCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN3O/c1-11(2)9-15-18-16(12-7-8-21-10-12)20(19-15)14-5-3-13(17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: BNIFMYWUITYETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-3-isobutyl-5-(tetrahydrofuran-3-yl)-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): 3.5986993
• LogD (pH = 7.4): 3.598797
• Log P: 3.5987983
• 摩尔折射率: 80.6475 cm^3
• 极化性: 30.714611 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.12
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4