3-acetamido-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 828754
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(NC(=O)C)ccc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H24N4O2/c1-14-8-5-6-11-21(14)26-16(3)20(13-23-26)15(2)24-22(28)18-9-7-10-19(12-18)25-17(4)27/h5-13,15H,1-4H3,(H,24,28)(H,25,27)
• InChIKey: BIWQBGHUNLHJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 3-acetamido-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}benzamide
• 别名: 3-(acetylamino)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.905859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.225028
• LogD (pH = 7.4): 3.2251205
• Log P: 3.225122
• 摩尔折射率: 112.4801 cm^3
• 极化性: 41.916092 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -6.19
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5