2-(2,4-dichlorophenoxy)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 717877
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: n1(C2CN(C2)C(=O)COc2c(cc(cc2)Cl)Cl)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H17Cl2N3O2/c1-10-5-11(2)21(19-10)13-7-20(8-13)16(22)9-23-15-4-3-12(17)6-14(15)18/h3-6,13H,7-9H2,1-2H3
• InChIKey: KENZVPMPIDLMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
• 别名: 1-{1-[(2,4-dichlorophenoxy)acetyl]-3-azetidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.547651
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.588116
• LogD (pH = 7.4): 2.5907772
• Log P: 2.5908113
• 摩尔折射率: 100.2658 cm^3
• 极化性: 34.44911 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4