3-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl}propanoic acid

• ChemBase编号: 124422
• 分子式: C11H9N5O3
• 平均质量: 259.22086
• 单一同位素质量: 259.07053917
• SMILES: c12c(n3c(nn1)ccn3)ccn(c2=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c(c1=O)nnc1n2ncc1
• InChI: InChI=1S/C11H9N5O3/c17-9(18)3-6-15-5-2-7-10(11(15)19)14-13-8-1-4-12-16(7)8/h1-2,4-5H,3,6H2,(H,17,18)
• InChIKey: PFSYJSHDWADQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}propanoic acid
• IUPAC传统名: 3-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}propanoic acid
• 别名: 3-(6-oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl)propanoic acid

登记号

• PubChem SID: 162218775
• PubChem CID: 45588699

理论计算性质

• Acid pKa: 3.26896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.943601
• LogD (pH = 7.4): -4.1637907
• Log P: -0.73128986
• 摩尔折射率: 76.2009 cm^3
• 极化性: 23.358925 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true