2-{[4-(4-chlorophenyl)-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: 239854
• 分子式: C18H17ClN4O2S2
• 平均质量: 420.93618
• 单一同位素质量: 420.04814548
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)SCC(=O)NN)sc1c2CCCC1
• Canonical SMILES: NNC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Cl)CCCC3
• InChI: InChI=1S/C18H17ClN4O2S2/c19-10-5-7-11(8-6-10)23-17(25)15-12-3-1-2-4-13(12)27-16(15)21-18(23)26-9-14(24)22-20/h5-8H,1-4,9,20H2,(H,22,24)
• InChIKey: MCJFPURHVRVVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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: MFCD07364334
• PubChem SID: 164295764
• PubChem CID: 16637135

理论计算性质

• Acid pKa: 11.318451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.224898
• LogD (pH = 7.4): 4.2273235
• Log P: 4.227403
• 摩尔折射率: 111.0128 cm^3
• 极化性: 41.26468 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): 3.801

产品相关信息

• 纯度: 95%