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

• ChemBase编号: 361162
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(c2nc(no2)CCOC)n(nc(c1)CC(C)C)CC
• Canonical SMILES: COCCc1noc(n1)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C14H22N4O2/c1-5-18-12(9-11(16-18)8-10(2)3)14-15-13(17-20-14)6-7-19-4/h9-10H,5-8H2,1-4H3
• InChIKey: VMDADXUBBQTTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)-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): 2.4641564
• LogD (pH = 7.4): 2.4641955
• Log P: 2.464196
• 摩尔折射率: 99.4504 cm^3
• 极化性: 29.572868 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.04
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7