4-(3-chlorophenyl)-1-(3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazine-1,4-diium-1,4-bis(olate)

• ChemBase编号: 178835
• 分子式: C19H22ClN5O3
• 平均质量: 403.86268
• 单一同位素质量: 403.14111727
• SMILES: C1[N+](CC[N+](C1)(c1cccc(c1)Cl)[O-])(CCCn1nc2n(c1=O)cccc2)[O-]
• Canonical SMILES: Clc1cccc(c1)[N+]1([O-])CC[N+](CC1)([O-])CCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C19H22ClN5O3/c20-16-5-3-6-17(15-16)25(28)13-11-24(27,12-14-25)10-4-9-23-19(26)22-8-2-1-7-18(22)21-23/h1-3,5-8,15H,4,9-14H2
• InChIKey: WFTGUHZOQFWQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenyl)-1-(3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazine-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 4-(3-chlorophenyl)-1-(3-{3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazine-1,4-diium-1,4-bis(olate)
• 别名: 2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one 1,4-Dioxide; Trazodone 1,4-Di-N-Oxide

登记号

• PubChem SID: 164234745
• PubChem CID: 71752657

理论计算性质

• Acid pKa: 19.797014
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.548165
• LogD (pH = 7.4): -0.5481008
• Log P: -0.5481
• 摩尔折射率: 118.8634 cm^3
• 极化性: 39.919147 Å^3
• 极化表面积: 89.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid
• 熔点: 157-159°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T718515

A possible metabolite of Trazodone-HCl (T718500).