2-({7-ethyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetic acid

• ChemBase编号: 14719
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: c12n(c(nn2)SCC(=O)O)c2c(n1CC)cccc2
• Canonical SMILES: CCn1c2nnc(n2c2c1cccc2)SCC(=O)O
• InChI: InChI=1S/C12H12N4O2S/c1-2-15-8-5-3-4-6-9(8)16-11(15)13-14-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)
• InChIKey: RAZCIDFHBWNBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-ethyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetic acid
• IUPAC传统名: ({7-ethyl-2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-yl}sulfanyl)acetic acid
• 别名: (9-Ethyl-9H-benzo[4,5]imidazo-[2,1-c][1,2,4]triazol-3-ylsulfanyl)-acetic acid

登记号

• MDL号: MFCD05237219
• PubChem SID: 160978026
• PubChem CID: 969967

理论计算性质

• Acid pKa: 3.9423234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12725338
• LogD (pH = 7.4): -1.8147621
• Log P: 1.4403
• 摩尔折射率: 85.7899 cm^3
• 极化性: 28.494917 Å^3
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 4
• 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