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

• ChemBase编号: 437360
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H16N4O2/c25-20(18-13-19(26-23-18)16-5-2-1-3-6-16)21-14-15-7-9-17(10-8-15)24-12-4-11-22-24/h1-13H,14H2,(H,21,25)
• InChIKey: AWHQYGNDIJJYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.76545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1754189
• LogD (pH = 7.4): 3.1754737
• Log P: 3.175476
• 摩尔折射率: 99.0911 cm^3
• 极化性: 38.62868 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.94
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5