3-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine dihydrochloride

• ChemBase编号: 238599
• 分子式: C10H16Cl2N6
• 平均质量: 291.18024
• 单一同位素质量: 290.0813499
• SMILES: c12c(N3CC(NCC3)C)nccn1cnn2.Cl.Cl
• Canonical SMILES: CC1NCCN(C1)c1nccn2c1nnc2.Cl.Cl
• InChI: InChI=1S/C10H14N6.2ClH/c1-8-6-15(4-2-11-8)9-10-14-13-7-16(10)5-3-12-9;;/h3,5,7-8,11H,2,4,6H2,1H3;2*1H
• InChIKey: YNROQWFLPSUDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine dihydrochloride
• IUPAC传统名: 3-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine dihydrochloride
• 别名: 3-methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine dihydrochloride

登记号

• MDL号: MFCD22375419
• PubChem SID: 164294509
• PubChem CID: 71756199

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7896593
• LogD (pH = 7.4): -2.2161574
• Log P: -0.8354266
• 摩尔折射率: 63.912 cm^3
• 极化性: 22.68008 Å^3
• 极化表面积: 58.35 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

• 疏水性(logP): 0.141

产品相关信息

• 纯度: 95%