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

• ChemBase编号: 571623
• 分子式: C12H15ClN4O2
• 平均质量: 282.7261
• 单一同位素质量: 282.08835342
• SMILES: n1(nc(c(c1C)Cl)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1Cl)C)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H15ClN4O2/c1-7-11(13)8(2)17(15-7)5-10-14-12(16-19-10)9-3-4-18-6-9/h9H,3-6H2,1-2H3
• InChIKey: BMXIKQIKRGQOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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): 1.4915271
• LogD (pH = 7.4): 1.4919777
• Log P: 1.4919835
• 摩尔折射率: 82.6832 cm^3
• 极化性: 26.41816 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.54
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3