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

• ChemBase编号: 547399
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CN1C(=O)OCC1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CN1CCOC1=O
• InChI: InChI=1S/C12H17N5O3/c1-8-5-16(6-10-14-13-9(2)17(8)10)11(18)7-15-3-4-20-12(15)19/h8H,3-7H2,1-2H3
• InChIKey: GZPCLHHVIJCXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.292782
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7067375
• LogD (pH = 7.4): -1.7062743
• Log P: -1.7062684
• 摩尔折射率: 70.5119 cm^3
• 极化性: 26.402119 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.05
• LOG S: -1.65
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2