2-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-N-(2,4-dichlorophenyl)acetamide

• ChemBase编号: 82634
• 分子式: C21H13Cl4N5OS
• 平均质量: 525.23782
• 单一同位素质量: 522.95949178
• SMILES: n1(c2ccc(cc2)c2nc(ncc2)SCC(=O)Nc2c(cc(cc2)Cl)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)Cl)CSc1nccc(n1)c1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C21H13Cl4N5OS/c22-13-3-6-17(15(23)9-13)28-18(31)10-32-21-26-8-7-16(29-21)12-1-4-14(5-2-12)30-11-27-19(24)20(30)25/h1-9,11H,10H2,(H,28,31)
• InChIKey: QNWIYPROZSSHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-N-(2,4-dichlorophenyl)acetamide
• IUPAC传统名: 2-({4-[4-(4,5-dichloroimidazol-1-yl)phenyl]pyrimidin-2-yl}sulfanyl)-N-(2,4-dichlorophenyl)acetamide
• 别名: N1-(2,4-dichlorophenyl)-2-({4-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]pyrimidin-2-yl}thio)acetamide

登记号

• MDL号: MFCD00111214
• PubChem SID: 162069753
• PubChem CID: 2778867

理论计算性质

• Acid pKa: 12.341038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3624153
• LogD (pH = 7.4): 5.36358
• Log P: 5.3636
• 摩尔折射率: 142.9309 cm^3
• 极化性: 51.7827 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false