1-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)ethan-1-one hydrochloride

• ChemBase编号: 62244
• 分子式: C12H20ClN5O
• 平均质量: 285.7731
• 单一同位素质量: 285.13563797
• SMILES: n12c(nnc1CNCC2)C1CCN(C(=O)C)CC1.Cl
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nnc2n1CCNC2.Cl
• InChI: InChI=1S/C12H19N5O.ClH/c1-9(18)16-5-2-10(3-6-16)12-15-14-11-8-13-4-7-17(11)12;/h10,13H,2-8H2,1H3;1H
• InChIKey: VQWXBISCRGLMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)ethan-1-one hydrochloride
• IUPAC传统名: 1-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}piperidin-1-yl)ethanone hydrochloride
• 别名: 1-[4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-piperidin-1-yl]-ethanone hydrochloride

登记号

• MDL号: MFCD21605867
• PubChem SID: 162027983
• PubChem CID: 71298611

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8123567
• LogD (pH = 7.4): -1.6651505
• Log P: -1.5854245
• 摩尔折射率: 69.1699 cm^3
• 极化性: 25.90046 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false