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

• ChemBase编号: 308685
• 分子式: C8H5N5O
• 平均质量: 187.1582
• 单一同位素质量: 187.04940981
• SMILES: c12c(n3c(ncn3)nc1)cc[nH]c2=O
• Canonical SMILES: O=c1[nH]ccc2c1cnc1n2ncn1
• InChI: InChI=1S/C8H5N5O/c14-7-5-3-10-8-11-4-12-13(8)6(5)1-2-9-7/h1-4H,(H,9,14)
• InChIKey: NOTICOWTACQVJS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 932233-33-5
• MDL号: MFCD09438567

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51646245
• LogD (pH = 7.4): -0.5164691
• Log P: -0.5164624
• 摩尔折射率: 60.8602 cm^3
• 极化性: 17.230272 Å^3
• 极化表面积: 72.18 Å^2