6-bromo-1-(4-chlorophenyl)-1H,2H,3H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[5,1-a]isoquinolin-4-ylium; tetrafluoroboranuide

• ChemBase编号: 95993
• 分子式: C15H11BBrClF4N4
• 平均质量: 449.4362528
• 单一同位素质量: 447.98847933
• SMILES: [n+]12c(c3ccccc3c(c1)Br)N(c1ccc(cc1)Cl)NN2.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Clc1ccc(cc1)N1NN[n+]2c1c1ccccc1c(c2)Br
• InChI: InChI=1S/C15H11BrClN4.BF4/c16-14-9-20-15(13-4-2-1-3-12(13)14)21(19-18-20)11-7-5-10(17)6-8-11;2-1(3,4)5/h1-9,18-19H;/q+1;-1
• InChIKey: AYTGUUQLCNUZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-1-(4-chlorophenyl)-1H,2H,3H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[5,1-a]isoquinolin-4-ylium; tetrafluoroboranuide
• IUPAC传统名: 6-bromo-1-(4-chlorophenyl)-2H,3H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[5,1-a]isoquinolin-4-ylium tetrafluoroborate
• 别名: 6-Bromo-1-(4-chlorophenyl)-1,2,3,4-tetrazolo[4,5-b]isoquinolinium tetrafluoroborate

登记号

• MDL号: MFCD00178849
• PubChem SID: 162082642
• PubChem CID: 2780783

理论计算性质

• Acid pKa: 16.112312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5203601
• LogD (pH = 7.4): 1.5213614
• Log P: 1.5216258
• 摩尔折射率: 119.7369 cm^3
• 极化性: 34.316692 Å^3
• 极化表面积: 31.18 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true