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

• ChemBase编号: 324939
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(noc1c1ccc(n2nc(cc2C)C)cc1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H18N4O2/c1-11-9-12(2)21(19-11)15-5-3-13(4-6-15)17-18-16(20-23-17)14-7-8-22-10-14/h3-6,9,14H,7-8,10H2,1-2H3
• InChIKey: XTOBFRZANKTQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-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): 2.7371728
• LogD (pH = 7.4): 2.7384708
• Log P: 2.7384872
• 摩尔折射率: 98.4987 cm^3
• 极化性: 33.563576 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: 2.55
• LOG S: -3.64
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3