5-(3,4-difluorophenyl)-1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 510989
• 分子式: C15H17F2N3O
• 平均质量: 293.3117864
• 单一同位素质量: 293.13396862
• SMILES: n1c(n(nc1C1CCOCC1)CC)c1cc(c(cc1)F)F
• Canonical SMILES: CCn1nc(nc1c1ccc(c(c1)F)F)C1CCOCC1
• InChI: InChI=1S/C15H17F2N3O/c1-2-20-15(11-3-4-12(16)13(17)9-11)18-14(19-20)10-5-7-21-8-6-10/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: HQMMBTLCENBEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenyl)-1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(3,4-difluorophenyl)-1-ethyl-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 5-(3,4-difluorophenyl)-1-ethyl-3-(tetrahydro-2H-pyran-4-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): 3.1844277
• LogD (pH = 7.4): 3.184476
• Log P: 3.1844764
• 摩尔折射率: 97.7936 cm^3
• 极化性: 28.595634 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.83
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3