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

• ChemBase编号: 62216
• 分子式: C11H17N5O
• 平均质量: 235.28558
• 单一同位素质量: 235.14331019
• SMILES: c1(n2c(nn1)CNCC2)C1N(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC1c1nnc2n1CCNC2
• InChI: InChI=1S/C11H17N5O/c1-8(17)15-5-2-3-9(15)11-14-13-10-7-12-4-6-16(10)11/h9,12H,2-7H2,1H3
• InChIKey: QEHDJGMQABIJDO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18381557
• PubChem SID: 162027955
• PubChem CID: 66509713

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7785976
• LogD (pH = 7.4): -1.6405437
• Log P: -1.5627981
• 摩尔折射率: 64.1589 cm^3
• 极化性: 24.06661 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