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

• ChemBase编号: 592496
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CC(=O)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C13H18N4O2/c1-8(2)17-12(6-9(3)15-17)14-13(18)7-11-5-10(4)16-19-11/h5-6,8H,7H2,1-4H3,(H,14,18)
• InChIKey: AOUOHMBOILMBHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.352807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8825072
• LogD (pH = 7.4): 0.8831088
• Log P: 0.8831169
• 摩尔折射率: 83.4695 cm^3
• 极化性: 26.605888 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.61
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4