2-{[4-(4-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide

• ChemBase编号: 239841
• 分子式: C19H20N4O2S2
• 平均质量: 400.5177
• 单一同位素质量: 400.1027679
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)C)SCC(=O)NN)sc1c2CCCC1
• Canonical SMILES: NNC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)C)CCCC3
• InChI: InChI=1S/C19H20N4O2S2/c1-11-6-8-12(9-7-11)23-18(25)16-13-4-2-3-5-14(13)27-17(16)21-19(23)26-10-15(24)22-20/h6-9H,2-5,10,20H2,1H3,(H,22,24)
• InChIKey: GBIPUGBTCPRKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide
• IUPAC传统名: 2-{[4-(4-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide
• 别名: 2-{[4-(4-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl}acetohydrazide

登记号

• MDL号: MFCD07364322
• PubChem SID: 164295751
• PubChem CID: 16637126

理论计算性质

• Acid pKa: 11.727497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.134156
• LogD (pH = 7.4): 4.136728
• Log P: 4.13678
• 摩尔折射率: 111.2492 cm^3
• 极化性: 41.11546 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.581

产品相关信息

• 纯度: 95%