5-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 648508
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(C(=O)NC(c2cn(nc2)C)CC)ncoc1C
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1ncoc1C
• InChI: InChI=1S/C12H16N4O2/c1-4-10(9-5-14-16(3)6-9)15-12(17)11-8(2)18-7-13-11/h5-7,10H,4H2,1-3H3,(H,15,17)
• InChIKey: OQEQRMUFTKABDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(1-methylpyrazol-4-yl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.249256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6662194
• LogD (pH = 7.4): 0.6662948
• Log P: 0.6662958
• 摩尔折射率: 77.979 cm^3
• 极化性: 24.661774 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: 0.48
• LOG S: -2.78
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3