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

• ChemBase编号: 695569
• 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)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H18N4O2/c1-15(17-10-5-6-11-19(17)25-13-7-12-22-25)23-21(26)18-14-20(27-24-18)16-8-3-2-4-9-16/h2-15H,1H3,(H,23,26)
• InChIKey: CNBKZSYZSAJUBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.820645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5919943
• LogD (pH = 7.4): 3.592049
• Log P: 3.592051
• 摩尔折射率: 103.5099 cm^3
• 极化性: 40.474457 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: 2.96
• LOG S: -4.34
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5