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

• ChemBase编号: 489135
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(nc(cc1C)C)c1ccc(c2nc(no2)CCOC)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C16H18N4O2/c1-11-10-12(2)20(18-11)14-6-4-13(5-7-14)16-17-15(19-22-16)8-9-21-3/h4-7,10H,8-9H2,1-3H3
• InChIKey: CJACGPLVPDUMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(2-methoxyethyl)-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): 2.668431
• LogD (pH = 7.4): 2.6697288
• Log P: 2.6697454
• 摩尔折射率: 95.6558 cm^3
• 极化性: 32.450275 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.76
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5