1-(piperidin-4-yl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyridazine-4,7-dione hydrochloride

• ChemBase编号: 261210
• 分子式: C9H13ClN6O2
• 平均质量: 272.69152
• 单一同位素质量: 272.07885137
• SMILES: c12c(nnn1C1CCNCC1)c(=O)[nH][nH]c2=O.Cl
• Canonical SMILES: O=c1[nH][nH]c(=O)c2c1n(nn2)C1CCNCC1.Cl
• InChI: InChI=1S/C9H12N6O2.ClH/c16-8-6-7(9(17)13-12-8)15(14-11-6)5-1-3-10-4-2-5;/h5,10H,1-4H2,(H,12,16)(H,13,17);1H
• InChIKey: JYYRGPHIKISBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-4-yl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyridazine-4,7-dione hydrochloride
• IUPAC传统名: 1-(piperidin-4-yl)-5H,6H-[1,2,3]triazolo[4,5-d]pyridazine-4,7-dione hydrochloride
• 别名: 1-(piperidin-4-yl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyridazine-4,7-dione hydrochloride

登记号

• MDL号: MFCD12912818
• PubChem SID: 164317120
• PubChem CID: 45791738

理论计算性质

• Acid pKa: 9.663052
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.109687
• LogD (pH = 7.4): -4.4491568
• Log P: -2.5182912
• 摩尔折射率: 69.5371 cm^3
• 极化性: 21.335974 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 377 - 379°C
• 疏水性(logP): -2.302

产品相关信息

• 纯度: 95%