3,5-dimethyl-7-(oxane-4-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 378596
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c12n(c(nn1)C)C(CN(C(=O)C1CCOCC1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)C1CCOCC1
• InChI: InChI=1S/C13H20N4O2/c1-9-7-16(8-12-15-14-10(2)17(9)12)13(18)11-3-5-19-6-4-11/h9,11H,3-8H2,1-2H3
• InChIKey: QWRGSGOKYSDPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-7-(oxane-4-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 3,5-dimethyl-7-(oxane-4-carbonyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 3,5-dimethyl-7-(tetrahydro-2H-pyran-4-ylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8518913
• LogD (pH = 7.4): -0.85142756
• Log P: -0.85142165
• 摩尔折射率: 71.9078 cm^3
• 极化性: 26.93272 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.77
• LOG S: -1.78
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1