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

• ChemBase编号: 574374
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c2nc(no2)C2COCC2)n(nc(c1)c1ccccc1)C
• Canonical SMILES: Cn1nc(cc1c1onc(n1)C1COCC1)c1ccccc1
• InChI: InChI=1S/C16H16N4O2/c1-20-14(9-13(18-20)11-5-3-2-4-6-11)16-17-15(19-22-16)12-7-8-21-10-12/h2-6,9,12H,7-8,10H2,1H3
• InChIKey: WCZIRYBTHSMXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-methyl-5-phenylpyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(1-methyl-3-phenyl-1H-pyrazol-5-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): 2.6493464
• LogD (pH = 7.4): 2.6493535
• Log P: 2.6493535
• 摩尔折射率: 103.9409 cm^3
• 极化性: 32.48988 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: 1.39
• LOG S: -2.55
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3