2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbohydrazide

• ChemBase编号: 230548
• 分子式: C11H8N4O2S
• 平均质量: 260.27182
• 单一同位素质量: 260.03679652
• SMILES: c12c(nc3n(c1=O)cccc3)sc(c2)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1)c(=O)n1c(n2)cccc1
• InChI: InChI=1S/C11H8N4O2S/c12-14-9(16)7-5-6-10(18-7)13-8-3-1-2-4-15(8)11(6)17/h1-5H,12H2,(H,14,16)
• InChIKey: QLYSJUVTWUJOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carbohydrazide
• IUPAC传统名: 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carbohydrazide
• 别名: 4-Oxo-4H-1-thia-4a,9-diaza-cyclopenta[b]naphthalene-2-carboxylic acid hydrazide

登记号

• MDL号: MFCD06660654
• PubChem SID: 164286458
• PubChem CID: 3760858

理论计算性质

• Acid pKa: 12.259077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45302793
• LogD (pH = 7.4): 0.45361966
• Log P: 0.45363268
• 摩尔折射率: 70.5816 cm^3
• 极化性: 24.204702 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.489

产品相关信息

• 纯度: 95%