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

• ChemBase编号: 330042
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(nc(c(c1C)Cc1nc(no1)C1COCC1)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1Cc1onc(n1)C1CCOC1)C)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-12-16(13(2)22(20-12)15-6-4-3-5-7-15)10-17-19-18(21-24-17)14-8-9-23-11-14/h3-7,14H,8-11H2,1-2H3
• InChIKey: HVHXVSRZGIVKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-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): 2.70034
• LogD (pH = 7.4): 2.7012534
• Log P: 2.701265
• 摩尔折射率: 92.5597 cm^3
• 极化性: 34.64505 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.39
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4