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

• ChemBase编号: 593850
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: n1n(c(c(c1C)CCc1nc(no1)CCOC)C)C
• Canonical SMILES: COCCc1noc(n1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C13H20N4O2/c1-9-11(10(2)17(3)15-9)5-6-13-14-12(16-19-13)7-8-18-4/h5-8H2,1-4H3
• InChIKey: JWNXOZFAHMPEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-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): 1.3984518
• LogD (pH = 7.4): 1.4011519
• Log P: 1.4011863
• 摩尔折射率: 84.8595 cm^3
• 极化性: 26.83975 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: 0.84
• LOG S: -1.85
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6