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

• ChemBase编号: 582303
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c(c(cn1)C(NC(=O)C(=O)CC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCC(=O)C(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H21N3O2/c1-4-19(24)20(25)22-13(2)17-12-21-23(14(17)3)18-11-7-9-15-8-5-6-10-16(15)18/h5-13H,4H2,1-3H3,(H,22,25)
• InChIKey: FYCKSJXSHNBMKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.546877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.598955
• LogD (pH = 7.4): 3.599044
• Log P: 3.599048
• 摩尔折射率: 98.3285 cm^3
• 极化性: 39.026356 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 3.13
• LOG S: -4.32
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5