2,3-bis[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile

• ChemBase编号: 166691
• 分子式: C26H29N3
• 平均质量: 383.52856
• 单一同位素质量: 383.23614794
• SMILES: c1c(cc(cc1C(C)(C)C#N)C(Cc1cc(cc(c1)C)C(C)(C)C#N)(C)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)C
• InChI: InChI=1S/C26H29N3/c1-18-8-20(12-21(9-18)24(3,4)15-27)14-26(7,17-29)23-11-19(2)10-22(13-23)25(5,6)16-28/h8-13H,14H2,1-7H3
• InChIKey: DSWIROKRYFYWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-bis[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile
• IUPAC传统名: 2,3-bis[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile
• 别名: α1-[[3-(1-Cyano-1-methylethyl)-5-methylphenyl]methyl]-α1,α3,α3,5-tetramethyl-1,3-benzenediacetonitrile; Didestriazole Anastrozole Dimer Impurity

登记号

• CAS号: 918312-71-7
• PubChem SID: 162260824
• PubChem CID: 16005483

理论计算性质

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.9625545
• LogD (pH = 7.4): 6.9625545
• Log P: 6.9625545
• 摩尔折射率: 118.9236 cm^3
• 极化性: 45.096024 Å^3

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - D297760

Anastrozole Dimer Impurity (A637440) derivative.