2-(2,4-dichlorophenoxy)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 435606
• 分子式: C14H15Cl2N3O2
• 平均质量: 328.1938
• 单一同位素质量: 327.0541321
• SMILES: n1c(cc([nH]1)C)CN(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H15Cl2N3O2/c1-9-5-11(18-17-9)7-19(2)14(20)8-21-13-4-3-10(15)6-12(13)16/h3-6H,7-8H2,1-2H3,(H,17,18)
• InChIKey: OALXQOVDQSYMLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.479264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4515836
• LogD (pH = 7.4): 2.451745
• Log P: 2.451747
• 摩尔折射率: 82.7585 cm^3
• 极化性: 31.579084 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: 2.24
• LOG S: -3.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5