2-acetamido-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 495893
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(c(cn1)C(NC(=O)CNC(=O)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CNC(=O)C
• InChI: InChI=1S/C20H22N4O2/c1-13(23-20(26)12-21-15(3)25)18-11-22-24(14(18)2)19-10-6-8-16-7-4-5-9-17(16)19/h4-11,13H,12H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: PSTWJEJUIINLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-acetamido-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(acetylamino)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.039051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5039163
• LogD (pH = 7.4): 1.5040072
• Log P: 1.5040092
• 摩尔折射率: 101.1591 cm^3
• 极化性: 40.147957 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5