3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 529508
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2nocc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1nocc1
• InChI: InChI=1S/C19H20N4O2/c1-13-4-6-14(7-5-13)16-11-20-21-18(16)15-3-2-9-23(12-15)19(24)17-8-10-25-22-17/h4-8,10-11,15H,2-3,9,12H2,1H3,(H,20,21)
• InChIKey: WKGYXEDXJAJFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]-1-(1,2-oxazole-3-carbonyl)piperidine
• 别名: 1-(isoxazol-3-ylcarbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6411917
• LogD (pH = 7.4): 2.641257
• Log P: 2.641258
• 摩尔折射率: 96.5059 cm^3
• 极化性: 36.741264 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.82
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3