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

• ChemBase编号: 539631
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(c2nc(no2)C2COCC2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C14H20N4O3/c1-3-19-7-5-18-12(8-10(2)16-18)14-15-13(17-21-14)11-4-6-20-9-11/h8,11H,3-7,9H2,1-2H3
• InChIKey: PUBUILDKHGHRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0366791
• LogD (pH = 7.4): 1.0367315
• Log P: 1.0367321
• 摩尔折射率: 99.5603 cm^3
• 极化性: 29.577322 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.74
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6