8-chloro-1-methyl-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1H-1,3,4$l^{5}-[1$l^{5},2,4]triazolo[1,5-a][1$l^{5}]pyridin-4-ylium perchlorate

• ChemBase编号: 95434
• 分子式: C15H9Cl2F6N3O4
• 平均质量: 480.1460792
• 单一同位素质量: 478.98743046
• SMILES: [n+]12cc(cc(c1n(C)c(n2)c1ccc(cc1)C(F)(F)F)Cl)C(F)(F)F.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Clc1cc(c[n+]2c1n(C)c(n2)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H9ClF6N3.ClHO4/c1-24-12(8-2-4-9(5-3-8)14(17,18)19)23-25-7-10(15(20,21)22)6-11(16)13(24)25;2-1(3,4)5/h2-7H,1H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: KIGAXNJVMQVMSP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 8-chloro-1-methyl-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1H-1,3,4$l^{5}-[1$l^{5},2,4]triazolo[1,5-a][1$l^{5}]pyridin-4-ylium perchlorate
• IUPAC传统名: 8-chloro-1-methyl-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3,4$l^{5}-[1$l^{5},2,4]triazolo[1,5-a][1$l^{5}]pyridin-4-ylium perchlorate ion
• 别名: 8-chloro-1-methyl-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium perchlorate

登记号

• MDL号: MFCD00209451
• PubChem SID: 162082083
• PubChem CID: 2779772

理论计算性质

• Acid pKa: 15.224818
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.406311
• LogD (pH = 7.4): 2.406311
• Log P: 2.406311
• 摩尔折射率: 101.201 cm^3
• 极化性: 29.150621 Å^3
• 极化表面积: 21.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true