2-(2,4-dichlorophenoxy)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

• ChemBase编号: 836284
• 分子式: C16H19Cl2N3O2
• 平均质量: 356.24696
• 单一同位素质量: 355.08543222
• SMILES: n1n(cc(c1)CCCN(C(=O)COc1c(cc(cc1)Cl)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C16H19Cl2N3O2/c1-20(7-3-4-12-9-19-21(2)10-12)16(22)11-23-15-6-5-13(17)8-14(15)18/h5-6,8-10H,3-4,7,11H2,1-2H3
• InChIKey: JDQWEGFEAPGBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.61533
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.027516
• LogD (pH = 7.4): 3.0276184
• Log P: 3.0276198
• 摩尔折射率: 102.703 cm^3
• 极化性: 35.2366 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.86
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7