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

• ChemBase编号: 502844
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(cn(nc1)C)c1ccc(C(NC(=O)C)C)cc1
• Canonical SMILES: CC(=O)NC(c1ccc(cc1)c1cnn(c1)C)C
• InChI: InChI=1S/C14H17N3O/c1-10(16-11(2)18)12-4-6-13(7-5-12)14-8-15-17(3)9-14/h4-10H,1-3H3,(H,16,18)
• InChIKey: PTFJZYHOKFKYRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.409461
• LogD (pH = 7.4): 1.4095205
• Log P: 1.4095213
• 摩尔折射率: 82.4336 cm^3
• 极化性: 28.43336 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: 1.26
• LOG S: -2.05
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3