4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl](2H4)benzonitrile

• ChemBase编号: 172201
• 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)n1cncn1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
• InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl](^2H₄)benzonitrile
• IUPAC传统名: 4-[(4-cyanophenyl)(1,2,4-triazol-1-yl)methyl](^2H₄)benzonitrile
• 别名: 4,4'-(1H-1,2,4-Triazol-1-ylmethylene)bisbenzonitrile-d4; 4-[1-(4-Cyanophenyl)-1-(1,2,4-triazol-1-yl)methyl]benzonitrile-d4; CGS 20267-d4; Femara-d4; Lerozole-d4; Letrazole-d4; Letrozole-d4

登记号

• PubChem SID: 164228111
• PubChem CID: 25235893

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9353042
• LogD (pH = 7.4): 2.9354897
• Log P: 2.9354918
• 摩尔折射率: 94.4741 cm^3
• 极化性: 30.874647 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

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off-White Solid
• 熔点: 180-182°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L330102

A deuterated version of Letrozole, a nonsteroidal aromatase inhibitor structurally related to Fadrozole.The current lot is 84% d4, 16% d3, no detectable d2, d1 or d0.

参考文献

• Bhatnagar, A.S., et al: J. Steroid Biochem. Mol. Biol., 37, 1021 (1990)
• Pfister, C.U., et al.: J. Pharm. Sci., 83, 520 (1990)
• Lipton, A., et al.: Cancer, 75, 2132 (1990)