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

• ChemBase编号: 542954
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c2nc(no2)C2COCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N4O2/c1-10-3-2-4-11(7-10)14-13(8-17-19-14)16-18-15(20-22-16)12-5-6-21-9-12/h2-4,7-8,12H,5-6,9H2,1H3,(H,17,19)
• InChIKey: FLFNBSVQAIVIAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.237889
• LogD (pH = 7.4): 3.2356446
• Log P: 3.237946
• 摩尔折射率: 93.8886 cm^3
• 极化性: 32.500908 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: 2.32
• LOG S: -3.33
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3