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

• ChemBase编号: 528486
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: n1n(cc(c1)CCN(C(=O)COc1c(cc(cc1)Cl)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C15H17Cl2N3O2/c1-19(6-5-11-8-18-20(2)9-11)15(21)10-22-14-4-3-12(16)7-13(14)17/h3-4,7-9H,5-6,10H2,1-2H3
• InChIKey: BCGZPCWJONXBRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.612381
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5829492
• LogD (pH = 7.4): 2.5830498
• Log P: 2.5830512
• 摩尔折射率: 98.102 cm^3
• 极化性: 33.406525 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: 1.99
• LOG S: -3.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6