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

• ChemBase编号: 705622
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c2nc(no2)CCOC)n(nc(c1)CC(C)C)C
• Canonical SMILES: COCCc1noc(n1)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C13H20N4O2/c1-9(2)7-10-8-11(17(3)15-10)13-14-12(16-19-13)5-6-18-4/h8-9H,5-7H2,1-4H3
• InChIKey: XGYRSRBAKNUKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazole
• 别名: 5-(3-isobutyl-1-methyl-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): 2.1143696
• LogD (pH = 7.4): 2.1144114
• Log P: 2.1144118
• 摩尔折射率: 94.7018 cm^3
• 极化性: 27.737131 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.49
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6