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

• ChemBase编号: 333457
• 分子式: C11H13ClN4O2
• 平均质量: 268.69952
• 单一同位素质量: 268.07270336
• SMILES: c1(nn(c(c1Cl)C)C)c1nc(no1)C1COCC1
• Canonical SMILES: Cn1nc(c(c1C)Cl)c1onc(n1)C1COCC1
• InChI: InChI=1S/C11H13ClN4O2/c1-6-8(12)9(14-16(6)2)11-13-10(15-18-11)7-3-4-17-5-7/h7H,3-5H2,1-2H3
• InChIKey: PHZGFHCXFGTFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-3-(tetrahydrofuran-3-yl)-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): 1.8374844
• LogD (pH = 7.4): 1.8374847
• Log P: 1.8374847
• 摩尔折射率: 88.8817 cm^3
• 极化性: 25.34592 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.56
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2