2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}butanoic acid

• ChemBase编号: 28112
• 分子式: C12H11N3O2S2
• 平均质量: 293.36464
• 单一同位素质量: 293.02926861
• SMILES: n12c(nnc1SC(C(=O)O)CC)sc1c2cccc1
• Canonical SMILES: CCC(C(=O)O)Sc1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C12H11N3O2S2/c1-2-8(10(16)17)18-11-13-14-12-15(11)7-5-3-4-6-9(7)19-12/h3-6,8H,2H2,1H3,(H,16,17)
• InChIKey: DXIOEFVDNUIHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}butanoic acid
• IUPAC传统名: 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}butanoic acid
• 别名: 2-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylthio)butanoic acid

登记号

• MDL号: MFCD03765603
• PubChem SID: 160991419
• PubChem CID: 2772427

理论计算性质

• Acid pKa: 4.2282515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1908993
• LogD (pH = 7.4): -0.5713244
• Log P: 2.4836
• 摩尔折射率: 87.3227 cm^3
• 极化性: 29.589455 Å^3
• 极化表面积: 67.49 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