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

• ChemBase编号: 701771
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(C(=O)NCc2cn(nc2)C(C)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C14H20N4O2/c1-5-12-13(10(4)20-17-12)14(19)15-6-11-7-16-18(8-11)9(2)3/h7-9H,5-6H2,1-4H3,(H,15,19)
• InChIKey: JSPCKJKVCJXQCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3692133
• LogD (pH = 7.4): 1.3692895
• Log P: 1.3692911
• 摩尔折射率: 88.5266 cm^3
• 极化性: 28.244995 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.09
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3