5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase编号: 249242
• 分子式: C7H5N5O
• 平均质量: 175.1475
• 单一同位素质量: 175.04940981
• SMILES: n12c([nH]c(c(c1=O)C#N)C)ncn2
• Canonical SMILES: N#Cc1c(C)[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C7H5N5O/c1-4-5(2-8)6(13)12-7(11-4)9-3-10-12/h3H,1H3,(H,9,10,11)
• InChIKey: YJSQJTOIXRQEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• IUPAC传统名: 5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• 别名: 5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

登记号

• PubChem SID: 164305152
• PubChem CID: 21972240

理论计算性质

• Acid pKa: 9.375287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.027882239
• LogD (pH = 7.4): 0.02359315
• Log P: 0.02793723
• 摩尔折射率: 47.0937 cm^3
• 极化性: 15.652544 Å^3
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.949

产品相关信息

• 纯度: 95%