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

• ChemBase编号: 600994
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1ccc(Cl)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O/c1-14-6-4-5-7-20(14)25-16(3)19(13-23-25)15(2)24-21(26)12-17-8-10-18(22)11-9-17/h4-11,13,15H,12H2,1-3H3,(H,24,26)
• InChIKey: BGLOMNWLUSIFIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774298
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.571528
• LogD (pH = 7.4): 4.5716205
• Log P: 4.5716214
• 摩尔折射率: 106.4733 cm^3
• 极化性: 40.958256 Å^3
• 极化表面积: 46.92 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: 4.51
• LOG S: -6.44
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5