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

• ChemBase编号: 348799
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1c(C(n2nccc2)C)onc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)C(n1cccn1)C
• InChI: InChI=1S/C14H14N4O2/c1-10(18-9-5-8-15-18)14-16-13(17-20-14)11-6-3-4-7-12(11)19-2/h3-10H,1-2H3
• InChIKey: DHENZQULXSPQTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.712235
• LogD (pH = 7.4): 2.71234
• Log P: 2.7123413
• 摩尔折射率: 95.8853 cm^3
• 极化性: 28.249012 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.25
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4