4,5-dichloro-1-({4-[(2,6-dichlorophenyl)methanesulfonyl]phenyl}methyl)-1H-imidazole

• ChemBase编号: 82637
• 分子式: C17H12Cl4N2O2S
• 平均质量: 450.16638
• 单一同位素质量: 447.93735935
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(cc1)S(=O)(=O)Cc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1n(cnc1Cl)Cc1ccc(cc1)S(=O)(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H12Cl4N2O2S/c18-14-2-1-3-15(19)13(14)9-26(24,25)12-6-4-11(5-7-12)8-23-10-22-16(20)17(23)21/h1-7,10H,8-9H2
• InChIKey: UURFLORQKBNDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-1-({4-[(2,6-dichlorophenyl)methanesulfonyl]phenyl}methyl)-1H-imidazole
• IUPAC传统名: 4,5-dichloro-1-({4-[(2,6-dichlorophenyl)methanesulfonyl]phenyl}methyl)imidazole
• 别名: 4,5-dichloro-1-{4-[(2,6-dichlorobenzyl)sulphonyl]benzyl}-1H-imidazole

登记号

• MDL号: MFCD00206719
• PubChem SID: 162069756
• PubChem CID: 2778871

理论计算性质

• Acid pKa: 14.752875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.869757
• LogD (pH = 7.4): 4.8712435
• Log P: 4.8712626
• 摩尔折射率: 107.3369 cm^3
• 极化性: 41.826736 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true