3-(3,4-difluorophenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 445288
• 分子式: C13H10F2N4O
• 平均质量: 276.2415064
• 单一同位素质量: 276.0822674
• SMILES: n1c(noc1CCn1nccc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc(n1)CCn1cccn1
• InChI: InChI=1S/C13H10F2N4O/c14-10-3-2-9(8-11(10)15)13-17-12(20-18-13)4-7-19-6-1-5-16-19/h1-3,5-6,8H,4,7H2
• InChIKey: GAQKPUZLDKQNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-[2-(pyrazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(3,4-difluorophenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8685167
• LogD (pH = 7.4): 2.8686497
• Log P: 2.8686514
• 摩尔折射率: 90.0604 cm^3
• 极化性: 25.100296 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.75
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4