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

• ChemBase编号: 548785
• 分子式: C14H15Cl2N3O2
• 平均质量: 328.1938
• 单一同位素质量: 327.0541321
• SMILES: n1n(cc(c1)C)CCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCn1ncc(c1)C
• InChI: InChI=1S/C14H15Cl2N3O2/c1-10-7-18-19(8-10)5-4-17-14(20)9-21-13-3-2-11(15)6-12(13)16/h2-3,6-8H,4-5,9H2,1H3,(H,17,20)
• InChIKey: HCOQALSHUQJMOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.373516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.661262
• LogD (pH = 7.4): 2.661381
• Log P: 2.661383
• 摩尔折射率: 92.9679 cm^3
• 极化性: 31.582508 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.98
• LOG S: -4.14
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6