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

• ChemBase编号: 855581
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13(2)16-10-17(24-21-16)18(23)19-9-8-14-11-20-22(12-14)15-6-4-3-5-7-15/h3-7,10-13H,8-9H2,1-2H3,(H,19,23)
• InChIKey: XRPKEZATWWHMRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.805913
• LogD (pH = 7.4): 2.805919
• Log P: 2.8059537
• 摩尔折射率: 92.8748 cm^3
• 极化性: 34.94982 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: 1.77
• LOG S: -3.08
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6