1-{3-[4-(3-chlorophenyl)piperazin-1-yl](2H6)propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride

• ChemBase编号: 175055
• 分子式: C25H33Cl2N5O2
• 平均质量: 506.46782
• 单一同位素质量: 505.20113068
• SMILES: C1N(CCN(C1)c1cc(ccc1)Cl)CCCn1nc(n(c1=O)CCOc1ccccc1)CC.Cl
• Canonical SMILES: CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(CC1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H
• InChIKey: DYCKFEBIOUQECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl](^2H₆)propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
• IUPAC传统名: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl](^2H₆)propyl}-5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one hydrochloride
• 别名: 2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl-d6]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one Hydrochloride; BMY 13754-d6; BMY 13754-1-d6; Dutonin-d6; MJ 13754-1-d6; Serazone-d6; Serzone-d6; Nefazodone-d6 Hydrochloride

登记号

• PubChem SID: 164230965
• PubChem CID: 71750976

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0591223
• LogD (pH = 7.4): 4.4805546
• Log P: 4.652968
• 摩尔折射率: 132.376 cm^3
• 极化性: 50.688282 Å^3
• 极化表面积: 51.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - N389102

Labelled Nefazodone (N389100). A selective serotonin 5-HT2 receptor antagonist. A novel antidepressant that shows no cardiac toxicity or anticholinergic activity common with tricyclic antidepressants.

参考文献

• Eison, A.S., et al.: Psychopharmacol. Bull., 26, 311 (1990)
• Keller, M.B., et al.: N. Engl. J. Med., 342, 1462 (2000)