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

• ChemBase编号: 850010
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(c(cn1)C(NC(=O)C(=O)CCC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCC(=O)C(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-4-8-20(25)21(26)23-14(2)18-13-22-24(15(18)3)19-12-7-10-16-9-5-6-11-17(16)19/h5-7,9-14H,4,8H2,1-3H3,(H,23,26)
• InChIKey: SPCAJWHGVNJYPJ-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-oxopentanamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-2-oxopentanamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.585226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.043524
• LogD (pH = 7.4): 4.043613
• Log P: 4.043617
• 摩尔折射率: 102.9295 cm^3
• 极化性: 40.872246 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.87
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6