2-(2,4-dichlorophenoxy)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 636971
• 分子式: C16H19Cl2N3O2
• 平均质量: 356.24696
• 单一同位素质量: 355.08543222
• SMILES: c1(C(N(C(=O)COc2c(cc(cc2)Cl)Cl)C)C)c([nH]nc1C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C16H19Cl2N3O2/c1-9-16(10(2)20-19-9)11(3)21(4)15(22)8-23-14-6-5-12(17)7-13(14)18/h5-7,11H,8H2,1-4H3,(H,19,20)
• InChIKey: AEEZVRCRWYKYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.9996395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9155104
• LogD (pH = 7.4): 2.9181862
• Log P: 2.9182203
• 摩尔折射率: 92.291 cm^3
• 极化性: 35.159393 Å^3
• 极化表面积: 58.22 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: 3.05
• LOG S: -4.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5