2-(3-methyl-1,2-oxazol-5-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 445671
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: C(=O)(N(Cc1cn(nc1)C)C(C)C)Cc1onc(c1)C
• Canonical SMILES: CC(N(C(=O)Cc1onc(c1)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C14H20N4O2/c1-10(2)18(9-12-7-15-17(4)8-12)14(19)6-13-5-11(3)16-20-13/h5,7-8,10H,6,9H2,1-4H3
• InChIKey: HWPFXXULIKEVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-(3-methylisoxazol-5-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59295136
• LogD (pH = 7.4): 0.5930354
• Log P: 0.5930365
• 摩尔折射率: 87.5756 cm^3
• 极化性: 28.521341 Å^3
• 极化表面积: 64.16 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: 0
• Log P: -0.08
• LOG S: -2.46
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5