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

• ChemBase编号: 553547
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(c2cc(n[nH]2)c2ccc(cc2)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N4O2/c1-10-2-4-11(5-3-10)13-8-14(19-18-13)16-17-15(20-22-16)12-6-7-21-9-12/h2-5,8,12H,6-7,9H2,1H3,(H,18,19)
• InChIKey: UWQNYDPVXLSBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[5-(4-methylphenyl)-2H-pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.155492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1134698
• LogD (pH = 7.4): 3.106228
• Log P: 3.1135736
• 摩尔折射率: 93.7661 cm^3
• 极化性: 32.491432 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 2.0
• LOG S: -3.06
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3