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

• ChemBase编号: 567722
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1(nc(cc1C)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H16N4O2/c1-8-5-9(2)16(14-8)6-11-13-12(15-18-11)10-3-4-17-7-10/h5,10H,3-4,6-7H2,1-2H3
• InChIKey: XRENSDFQIUHTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(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): 0.92524385
• LogD (pH = 7.4): 0.92776316
• Log P: 0.92779535
• 摩尔折射率: 77.8784 cm^3
• 极化性: 24.447515 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: 0.55
• LOG S: -1.48
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3