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

• ChemBase编号: 504895
• 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(c(n[nH]1)c1ccccc1)C
• Canonical SMILES: Cc1c([nH]nc1c1ccccc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N4O2/c1-10-13(11-5-3-2-4-6-11)18-19-14(10)16-17-15(20-22-16)12-7-8-21-9-12/h2-6,12H,7-9H2,1H3,(H,18,19)
• InChIKey: WUANTJFGCOPQCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.584015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1135614
• LogD (pH = 7.4): 3.1132972
• Log P: 3.1135736
• 摩尔折射率: 93.7661 cm^3
• 极化性: 32.489777 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