N-[2-ethyl-4-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide

• ChemBase编号: 745846
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(cn(nc1)C)c1cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)c1cnn(c1)C
• InChI: InChI=1S/C14H17N3O/c1-4-11-7-12(13-8-15-17(3)9-13)5-6-14(11)16-10(2)18/h5-9H,4H2,1-3H3,(H,16,18)
• InChIKey: DDMDLQFQLLYXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-4-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
• IUPAC传统名: N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]acetamide
• 别名: N-[2-ethyl-4-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.243622
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2439713
• LogD (pH = 7.4): 2.244031
• Log P: 2.2440317
• 摩尔折射率: 84.6028 cm^3
• 极化性: 28.344845 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.17
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3