N-(3-{3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}phenyl)-N-(2H5)ethylacetamide

• ChemBase编号: 179619
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1cc(n2c(n1)c(cn2)C#N)c1cccc(c1)N(C(=O)C)CC
• Canonical SMILES: CCN(c1cccc(c1)c1ccnc2n1ncc2C#N)C(=O)C
• InChI: InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
• InChIKey: HUNXMJYCHXQEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}phenyl)-N-(^2H₅)ethylacetamide
• IUPAC传统名: N-(3-{3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}phenyl)-N-(^2H₅)ethylacetamide
• 别名: N-[3-(3-Cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-d5-acetamide; CL-284846-d5; Sonata-d5; Zaleplon-d5

登记号

• PubChem SID: 164235529
• PubChem CID: 45040697

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.534877
• LogD (pH = 7.4): 1.5348797
• Log P: 1.5348797
• 摩尔折射率: 97.2364 cm^3
• 极化性: 33.731647 Å^3
• 极化表面积: 74.29 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
• 外观: Pale Yellow Solid
• 熔点: 181-184°C

安全信息

• 保存条件: Controlled Substance outside Canada, -20°C Freezer

详细说明

Toronto Research Chemicals - Z145002

Selective non-benzodiazepine GABAA receptor agonist.

参考文献

• Allen, D., et al.: Eur. J. Clin. Pharmacol., 45, 313 (1993)
• Beer, B., et al.: J. Clin. Pharmacol., 34, 335 (1993)
• Rosen, A.S., et al.: Biopharm. Drug Dispos., 20, 171 (1993)
• Elie, R., et al.: J. Clin. Psychiatry, 60, 536 (1993)
• Heydorn, W.E., et al.: