1-(4-chlorophenyl)-1H-1,2,3,10a$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a]quinolin-10a-ylium; tetrafluoroboranuide

• ChemBase编号: 95990
• 分子式: C15H10BClF4N4
• 平均质量: 368.5243128
• 单一同位素质量: 368.0623173
• SMILES: [n+]12c(ccc3ccccc13)nnn2c1ccc(cc1)Cl.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Clc1ccc(cc1)n1nnc2[n+]1c1ccccc1cc2
• InChI: InChI=1S/C15H10ClN4.BF4/c16-12-6-8-13(9-7-12)20-18-17-15-10-5-11-3-1-2-4-14(11)19(15)20;2-1(3,4)5/h1-10H;/q+1;-1
• InChIKey: VKVTYMJIRVYBES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-1H-1,2,3,10a$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a]quinolin-10a-ylium; tetrafluoroboranuide
• IUPAC传统名: 1-(4-chlorophenyl)-1,2,3,10a$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a]quinolin-10a-ylium tetrafluoroborate
• 别名: 1-(4-chlorophenyl)-1H-[1,2,3,4]tetraazolo[1,5-a]quinolin-10-ium tetrafluoroborate

登记号

• MDL号: MFCD00176842
• PubChem SID: 162082639
• PubChem CID: 2780774

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9221258
• LogD (pH = 7.4): 0.9221258
• Log P: 0.9221258
• 摩尔折射率: 99.6662 cm^3
• 极化性: 31.4411 Å^3
• 极化表面积: 34.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true