4-[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)methyl]benzonitrile

• ChemBase编号: 171812
• 分子式: C17H11N5
• 平均质量: 285.30274
• 单一同位素质量: 285.10144538
• SMILES: c1cc(ccc1C(c1ccc(cc1)C#N)n1cnnc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(n1cnnc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-11-20-21-12-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
• InChIKey: BCTXUGAAOFIJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(4-cyanophenyl)(1,2,4-triazol-4-yl)methyl]benzonitrile
• 别名: 4,4'-(4H-1,2,4-Triazol-4-ylmethylene)bisbenzonitrile; Iso Letrozole; 4,4'-(4h-1,2,4-triazol-4-ylmethylene)bisbenzonitrile

登记号

• CAS号: 112809-52-6
• PubChem SID: 164227722
• PubChem CID: 14231173

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3386815
• LogD (pH = 7.4): 2.338903
• Log P: 2.3389058
• 摩尔折射率: 84.4643 cm^3
• 极化性: 30.863619 Å^3
• 极化表面积: 78.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - I820300

Isoletrozole is an impurity of Letrozole (L330100). Letrozole impurity A as per USP.

参考文献

• Fleming, F.F., et al.: J. Med. Chem., 53, 7902 (2010)