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

• ChemBase编号: 95989
• 分子式: C12H10BClF4N4
• 平均质量: 332.4922128
• 单一同位素质量: 332.0623173
• SMILES: [n+]12cc(ccc1nnn2c1ccc(cc1)Cl)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Clc1ccc(cc1)n1nnc2[n+]1cc(C)cc2
• InChI: InChI=1S/C12H10ClN4.BF4/c1-9-2-7-12-14-15-17(16(12)8-9)11-5-3-10(13)4-6-11;2-1(3,4)5/h2-8H,1H3;/q+1;-1
• InChIKey: VTZVGFBFQVYCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-6-methyl-3H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a][1$l^{5}]pyridin-4-ylium; tetrafluoroboranuide
• IUPAC传统名: 3-(4-chlorophenyl)-6-methyl-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a][1$l^{5}]pyridin-4-ylium tetrafluoroborate
• 别名: 3-(4-chlorophenyl)-6-methyl-3H-[1,2,3,4]tetraazolo[1,5-a]pyridin-4-ium tetrafluoroborate

登记号

• MDL号: MFCD00176841
• PubChem SID: 162082638
• PubChem CID: 2780771

理论计算性质

• Acid pKa: 18.58098
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.29472578
• LogD (pH = 7.4): 0.2947258
• Log P: 0.2947258
• 摩尔折射率: 88.3797 cm^3
• 极化性: 25.665392 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