2-{3-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 168775
• 分子式: C21H26ClN5O
• 平均质量: 399.91704
• 单一同位素质量: 399.18258816
• SMILES: C1N(CCN(C1)c1ccc(c(c1)Cl)CC)CCCn1nc2n(c1=O)cccc2
• Canonical SMILES: CCc1ccc(cc1Cl)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C21H26ClN5O/c1-2-17-7-8-18(16-19(17)22)25-14-12-24(13-15-25)9-5-11-27-21(28)26-10-4-3-6-20(26)23-27/h3-4,6-8,10,16H,2,5,9,11-15H2,1H3
• InChIKey: FAKVJGFSBCIPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-{3-[4-(3-chloro-4-ethylphenyl)piperazin-1-yl]propyl}-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-[3-[4-(3-Chloro-4-ethylphenyl)-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one; Ethyl Trazodone

登记号

• PubChem SID: 162262907
• PubChem CID: 71316674

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.473876
• LogD (pH = 7.4): 3.9097726
• Log P: 4.0898466
• 摩尔折射率: 115.5218 cm^3
• 极化性: 42.810425 Å^3
• 极化表面积: 42.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E927100

A Trazodone (T718500) impurity. Trazodone impurity E.

参考文献

• Silvestrini, B., et al.: Eur. J. Pharmacol., 12, 231 (1970)
• Brogden, R.N., et al.: Drugs, 21, 401 (1970)