1-(4-bromophenyl)-3-methyl-1H-1,2,10$l^{5}-[1$l^{5},2,3]triazolo[1,5-b]isoquinolin-10-ylium bromide

• ChemBase编号: 83711
• 分子式: C17H13Br2N3
• 平均质量: 419.11322
• 单一同位素质量: 416.94762143
• SMILES: [n+]12cc3ccccc3cc1c(nn2c1ccc(cc1)Br)C.[Br-]
• Canonical SMILES: Brc1ccc(cc1)n1nc(c2[n+]1cc1ccccc1c2)C.[Br-]
• InChI: InChI=1S/C17H13BrN3.BrH/c1-12-17-10-13-4-2-3-5-14(13)11-20(17)21(19-12)16-8-6-15(18)7-9-16;/h2-11H,1H3;1H/q+1;/p-1
• InChIKey: NEOMKDWRHPRVQQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-(4-bromophenyl)-3-methyl-1H-1,2,10$l^{5}-[1$l^{5},2,3]triazolo[1,5-b]isoquinolin-10-ylium bromide
• IUPAC传统名: 1-(4-bromophenyl)-3-methyl-1,2,10$l^{5}-[1$l^{5},2,3]triazolo[1,5-b]isoquinolin-10-ylium bromide
• 别名: 1-(4-bromophenyl)-3-methyl-1H-[1,2,3]triazolo[1,5-b]isoquinolin-10-ium bromide

登记号

• MDL号: MFCD00178818
• PubChem SID: 162070828
• PubChem CID: 2780788

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4786243
• LogD (pH = 7.4): 1.4786258
• Log P: 1.4786258
• 摩尔折射率: 108.8886 cm^3
• 极化性: 35.493633 Å^3
• 极化表面积: 21.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true