N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(naphthalen-2-yl)acetamide

• ChemBase编号: 454260
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1[nH]c(cc1C)CNC(=O)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(Cc1ccc2c(c1)cccc2)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C17H17N3O/c1-12-8-16(20-19-12)11-18-17(21)10-13-6-7-14-4-2-3-5-15(14)9-13/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: NFHWMWNVGWFEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(naphthalen-2-yl)acetamide
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-(naphthalen-2-yl)acetamide
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(2-naphthyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.550092
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0960515
• LogD (pH = 7.4): 2.0972178
• Log P: 2.0972328
• 摩尔折射率: 83.3037 cm^3
• 极化性: 32.753826 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -4.14
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4