11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase编号: 61250
• 分子式: C8H5N5O2
• 平均质量: 203.1576
• 单一同位素质量: 203.04432443
• SMILES: n1ccc2n1c1c(nn2)c(=O)n(cc1)O
• Canonical SMILES: On1ccc2c(c1=O)nnc1n2ncc1
• InChI: InChI=1S/C8H5N5O2/c14-8-7-5(2-4-12(8)15)13-6(10-11-7)1-3-9-13/h1-4,15H
• InChIKey: YIUDMJODNYMNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC传统名: 11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• 别名: 7-hydroxypyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-6(7H)-one; 7-Hydroxypyrazolo[5,1-c]pyrido[4,3-e][1,2,4]-triazin-6(7H)-one

登记号

• MDL号: MFCD15203740
• PubChem SID: 162026991
• PubChem CID: 45588708

理论计算性质

• Acid pKa: 6.263716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74186796
• LogD (pH = 7.4): -1.8157619
• Log P: -0.6731437
• 摩尔折射率: 62.2848 cm^3
• 极化性: 17.919847 Å^3
• 极化表面积: 83.62 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