N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 454035
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)Cc1onc(c1)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)Cc1onc(c1)C)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-4-16-13(3)18(22(20-16)14-8-6-5-7-9-14)19-17(23)11-15-10-12(2)21-24-15/h5-10H,4,11H2,1-3H3,(H,19,23)
• InChIKey: HXLCTPFEGOOKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Log P: 2.9816496
• 摩尔折射率: 93.4285 cm^3
• 极化性: 34.98969 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
• Acid pKa: 13.575298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9814541
• LogD (pH = 7.4): 2.9816468

Provided by Chembridge

• 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: 5
• 质子受体: 4
• 质子供体: 1