5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 712746
• 分子式: C11H13ClN4O2
• 平均质量: 268.69952
• 单一同位素质量: 268.07270336
• SMILES: c1(c2nc(no2)C2COCC2)c(cn(n1)CC)Cl
• Canonical SMILES: CCn1cc(c(n1)c1onc(n1)C1COCC1)Cl
• InChI: InChI=1S/C11H13ClN4O2/c1-2-16-5-8(12)9(14-16)11-13-10(15-18-11)7-3-4-17-6-7/h5,7H,2-4,6H2,1H3
• InChIKey: ISWOEFFHDUNDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-chloro-1-ethylpyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• LOG S: -1.62
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.54

JChem

• 摩尔折射率: 88.4806 cm^3
• 极化性: 25.421839 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0307436
• LogD (pH = 7.4): 2.0307438
• Log P: 2.0307438