N-(2H3)methyl-N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide

• ChemBase编号: 171593
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: c1cnc2n(c1c1cccc(c1)N(C)C(=O)C)ncc2C(=O)c1cccs1
• Canonical SMILES: CC(=O)N(c1cccc(c1)c1ccnc2n1ncc2C(=O)c1cccs1)C
• InChI: InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
• InChIKey: CBIAWPMZSFFRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(^2H₃)methyl-N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide
• IUPAC传统名: N-(^2H₃)methyl-N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide
• 别名: N-Methyl-N-[3-[3-[2-thienylcarbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide-d3; NBI 34060-d3; Indiplon-d3

登记号

• CAS号: 1001083-37-9
• PubChem SID: 164227503
• PubChem CID: 23649037

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.694206
• LogD (pH = 7.4): 2.6942098
• Log P: 2.69421
• 摩尔折射率: 114.2316 cm^3
• 极化性: 40.37443 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I527202

Sedative, hypnotic

参考文献

• Wegner, F., et al.: J. Neurochem., 107, 1056 (2008)
• McDonald, L., ewt al.: Psychopharmacol., 197, 591 (2008)
• Wegner, F., et al.: Eur. J. Pharmacol., 580, 1 (2008)