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)propanoic acid

• ChemBase编号: 28120
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: n12c(n(c3c2cccc3)CC)nnc1SC(C(=O)O)C
• Canonical SMILES: CCn1c2nnc(n2c2c1cccc2)SC(C(=O)O)C
• InChI: InChI=1S/C13H14N4O2S/c1-3-16-9-6-4-5-7-10(9)17-12(16)14-15-13(17)20-8(2)11(18)19/h4-8H,3H2,1-2H3,(H,18,19)
• InChIKey: BHEVJCPGHPYCDR-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)propanoic acid
• IUPAC传统名: 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)propanoic acid
• 别名: 2-[(9-Ethyl-9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-yl)thio]propanoic acid

登记号

• MDL号: MFCD05241144
• PubChem SID: 160991427
• PubChem CID: 2772452

理论计算性质

• Acid pKa: 3.9686785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43579325
• LogD (pH = 7.4): -1.2605366
• Log P: 1.9778
• 摩尔折射率: 90.2838 cm^3
• 极化性: 30.3329 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