2-(3-{1-cyano-2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]ethyl}-5-methylphenyl)-2-methylpropanenitrile

• ChemBase编号: 166692
• 分子式: C25H27N3
• 平均质量: 369.50198
• 单一同位素质量: 369.22049788
• SMILES: c1c(cc(cc1C(C)(C)C#N)C(Cc1cc(cc(c1)C)C(C)(C)C#N)C#N)C
• Canonical SMILES: N#CC(c1cc(C)cc(c1)C(C#N)(C)C)Cc1cc(C)cc(c1)C(C#N)(C)C
• InChI: InChI=1S/C25H27N3/c1-17-7-19(12-22(9-17)24(3,4)15-27)11-21(14-26)20-8-18(2)10-23(13-20)25(5,6)16-28/h7-10,12-13,21H,11H2,1-6H3
• InChIKey: ZVTJBNITRSOQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-cyano-2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]ethyl}-5-methylphenyl)-2-methylpropanenitrile
• IUPAC传统名: 2-(3-{1-cyano-2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]ethyl}-5-methylphenyl)-2-methylpropanenitrile
• 别名: α1-[[3-(1-Cyanoethyl)-5-methylphenyl]methyl]-α1,α3,α3,5-tetramethyl-1,3-benzenediacetonitrile; Di-destriazole Desmethyl Anastrozole Dimer Impurity

登记号

• PubChem SID: 162260825
• PubChem CID: 71315828

理论计算性质

• Acid pKa: 14.834951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.40654
• LogD (pH = 7.4): 6.40654
• Log P: 6.40654
• 摩尔折射率: 114.4226 cm^3
• 极化性: 43.25079 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate

详细说明

Toronto Research Chemicals - D297765

Anastrozole Dimer Impurity (A637440) derivative.