N-(1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethyl)acetamide

• ChemBase编号: 363692
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c([nH]nc1C)C)CCc1ccc(C(NC(=O)C)C)cc1
• Canonical SMILES: CC(=O)NC(c1ccc(cc1)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H23N3O/c1-11(18-14(4)21)16-8-5-15(6-9-16)7-10-17-12(2)19-20-13(17)3/h5-6,8-9,11H,7,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: UUPATSORTFFKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethyl)acetamide
• IUPAC传统名: N-(1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethyl)acetamide
• 别名: N-(1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.259704
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5021799
• LogD (pH = 7.4): 2.5058668
• Log P: 2.505914
• 摩尔折射率: 86.1608 cm^3
• 极化性: 32.352837 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.49
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5