6-(4-bromophenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine

• ChemBase编号: 311878
• 分子式: C16H16BrN3
• 平均质量: 330.22234
• 单一同位素质量: 329.05275953
• SMILES: c12c(c(n(c1C)c1ccc(cc1)Br)C)c(nnc2C)C
• Canonical SMILES: Brc1ccc(cc1)n1c(C)c2c(c1C)c(C)nnc2C
• InChI: InChI=1S/C16H16BrN3/c1-9-15-11(3)20(14-7-5-13(17)6-8-14)12(4)16(15)10(2)19-18-9/h5-8H,1-4H3
• InChIKey: GMBUCLWZLPOFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-bromophenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
• IUPAC传统名: 6-(4-bromophenyl)-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
• 别名: 6-(4-bromophenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine

登记号

• CAS号: 461431-55-0
• MDL号: MFCD03248287

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1570818
• LogD (pH = 7.4): 3.1574101
• Log P: 3.1574144
• 摩尔折射率: 97.0722 cm^3
• 极化性: 33.737915 Å^3
• 极化表面积: 30.71 Å^2