2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

• ChemBase编号: 61249
• 分子式: C10H7N5O3
• 平均质量: 245.19428
• 单一同位素质量: 245.05488911
• SMILES: n1ccc2n1c1c(nn2)c(=O)n(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c(c1=O)nnc1n2ncc1
• InChI: InChI=1S/C10H7N5O3/c16-8(17)5-14-4-2-6-9(10(14)18)13-12-7-1-3-11-15(6)7/h1-4H,5H2,(H,16,17)
• InChIKey: CVQNBKUADAGRCZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13816220
• PubChem SID: 162026990
• PubChem CID: 43839789

理论计算性质

• Acid pKa: 2.8510735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5645888
• LogD (pH = 7.4): -4.458133
• Log P: -0.9683026
• 摩尔折射率: 71.5015 cm^3
• 极化性: 21.545603 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