N-{6-[2-(4,5-dicyano-1-methyl-1H-imidazol-2-yl)diazen-1-yl]-1-methyl-1,2,3,4-tetrahydroquinolin-7-yl}-1,1,1-trifluoromethanesulfonamide

• ChemBase编号: 798386
• 分子式: C17H15F3N8O2S
• 平均质量: 452.4136096
• 单一同位素质量: 452.09907742
• SMILES: C(S(=O)(=O)Nc1cc2c(cc1N=Nc1n(c(c(n1)C#N)C#N)C)CCCN2C)(F)(F)F
• Canonical SMILES: N#Cc1c(C#N)nc(n1C)N=Nc1cc2CCCN(c2cc1NS(=O)(=O)C(F)(F)F)C
• InChI: InChI=1S/C17H15F3N8O2S/c1-27-5-3-4-10-6-11(12(7-14(10)27)26-31(29,30)17(18,19)20)24-25-16-23-13(8-21)15(9-22)28(16)2/h6-7,26H,3-5H2,1-2H3
• InChIKey: OACRUYJUWSOVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-[2-(4,5-dicyano-1-methyl-1H-imidazol-2-yl)diazen-1-yl]-1-methyl-1,2,3,4-tetrahydroquinolin-7-yl}-1,1,1-trifluoromethanesulfonamide
• IUPAC传统名: N-{6-[2-(4,5-dicyano-1-methylimidazol-2-yl)diazen-1-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl}-1,1,1-trifluoromethanesulfonamide
• 别名: n-(6-(2-(4,5-dicyano-1-methyl-1h-imidazol-2-yl)diazenyl)-1,2,3,4-tetrahydro-1-methyl-7-quinolinyl)-1,1,1-trifluoromethanesulfonamide

登记号

• CAS号: 848080-39-7

理论计算性质

• Acid pKa: 2.2880933
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.3185403
• LogD (pH = 7.4): 3.3177557
• Log P: 3.41
• 摩尔折射率: 108.1233 cm^3
• 极化性: 38.277855 Å^3
• 极化表面积: 139.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%