2-{10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

• ChemBase编号: 61054
• 分子式: C10H7N5O3
• 平均质量: 245.19428
• 单一同位素质量: 245.05488911
• SMILES: c12c(n3c(ncn3)nc2)ccn(c1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c(c1=O)cnc1n2ncn1
• InChI: InChI=1S/C10H7N5O3/c16-8(17)4-14-2-1-7-6(9(14)18)3-11-10-12-5-13-15(7)10/h1-3,5H,4H2,(H,16,17)
• InChIKey: PJQJNOAYIKWGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; 2-{10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• IUPAC传统名: {10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; {10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• 别名: (6-Oxopyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-7(6H)-yl)acetic acid; 2-(6-oxopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-yl)acetic acid

登记号

• MDL号: MFCD11058065
• PubChem SID: 162026795
• PubChem CID: 28284404

理论计算性质

• Acid pKa: 2.8443599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.416904
• LogD (pH = 7.4): -4.305206
• Log P: -0.814803
• 摩尔折射率: 71.8415 cm^3
• 极化性: 21.544968 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 2
• 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