4-(4-chlorophenyl)-2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-1,3-thiazole

• ChemBase编号: 82555
• 分子式: C19H12Cl3N3S
• 平均质量: 420.74268
• 单一同位素质量: 418.98175144
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)c1nc(cs1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)c1cccc(c1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C19H12Cl3N3S/c20-15-6-4-13(5-7-15)16-10-26-19(24-16)14-3-1-2-12(8-14)9-25-11-23-17(21)18(25)22/h1-8,10-11H,9H2
• InChIKey: SPHXOMQDKSMXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-1,3-thiazole
• IUPAC传统名: 4-(4-chlorophenyl)-2-{3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl}-1,3-thiazole
• 别名: 4-(4-chlorophenyl)-2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-1,3-thiazole

登记号

• MDL号: MFCD00106550
• PubChem SID: 162069674
• PubChem CID: 2778738

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.265329
• LogD (pH = 7.4): 6.2668657
• Log P: 6.2668858
• 摩尔折射率: 119.0731 cm^3
• 极化性: 43.228657 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false