11-hydroxy-2,3,7,11-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase编号: 61151
• 分子式: C9H6N4O2
• 平均质量: 202.16954
• 单一同位素质量: 202.04907545
• SMILES: c12c(n3c(nc2)ccn3)ccn(c1=O)O
• Canonical SMILES: On1ccc2c(c1=O)cnc1n2ncc1
• InChI: InChI=1S/C9H6N4O2/c14-9-6-5-10-8-1-3-11-13(8)7(6)2-4-12(9)15/h1-5,15H
• InChIKey: LNBBAAKEXPSAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-hydroxy-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-hydroxy-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC传统名: 11-hydroxy-2,3,7,11-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-hydroxy-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• 别名: 7-Hydroxypyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6(7H)-one

登记号

• MDL号: MFCD15203741
• PubChem SID: 162026892
• PubChem CID: 45588709

理论计算性质

• Acid pKa: 6.655757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10842487
• LogD (pH = 7.4): -0.88540894
• Log P: -0.07922407
• 摩尔折射率: 62.7935 cm^3
• 极化性: 18.720896 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 0
• 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