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

• ChemBase编号: 741471
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C(=O)NC(c2c(n3nccc3)cccc2)C)c(onc1)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)NC(=O)c1cnoc1C
• InChI: InChI=1S/C16H16N4O2/c1-11(19-16(21)14-10-18-22-12(14)2)13-6-3-4-7-15(13)20-9-5-8-17-20/h3-11H,1-2H3,(H,19,21)
• InChIKey: UFRISQVPAVYJNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.313213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8384782
• LogD (pH = 7.4): 1.8385344
• Log P: 1.8385355
• 摩尔折射率: 84.0179 cm^3
• 极化性: 31.269682 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.28
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4