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

• ChemBase编号: 655622
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(C(c2nc(no2)c2c(OC)cccc2)C)nc(cc1C)C
• Canonical SMILES: COc1ccccc1c1noc(n1)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H18N4O2/c1-10-9-11(2)20(18-10)12(3)16-17-15(19-22-16)13-7-5-6-8-14(13)21-4/h5-9,12H,1-4H3
• InChIKey: ZAEKUUOXUKKSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(2-methoxyphenyl)-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): 3.067207
• LogD (pH = 7.4): 3.069564
• Log P: 3.0695941
• 摩尔折射率: 105.6265 cm^3
• 极化性: 31.768621 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: 1.8
• LOG S: -2.92
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4