5-phenyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 587435
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-21(19-13-20(27-24-19)17-7-3-1-4-8-17)22-12-11-16-14-23-25(15-16)18-9-5-2-6-10-18/h1-10,13-15H,11-12H2,(H,22,26)
• InChIKey: JXSCBKXRICROSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-phenyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.746598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4640975
• LogD (pH = 7.4): 3.464135
• Log P: 3.4641373
• 摩尔折射率: 103.8461 cm^3
• 极化性: 40.475838 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6