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

• ChemBase编号: 863017
• 分子式: C16H19Cl2N3O2
• 平均质量: 356.24696
• 单一同位素质量: 355.08543222
• SMILES: n1(nc(cc1C)C)CCN(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H19Cl2N3O2/c1-11-8-12(2)21(19-11)7-6-20(3)16(22)10-23-15-5-4-13(17)9-14(15)18/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: NPXCHGDWTHXZJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.600267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6995902
• LogD (pH = 7.4): 2.7025316
• Log P: 2.7025692
• 摩尔折射率: 102.5646 cm^3
• 极化性: 35.16262 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6