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

• ChemBase编号: 82635
• 分子式: C21H14Cl3N5OS
• 平均质量: 490.79276
• 单一同位素质量: 488.99846413
• SMILES: n1(c2ccc(cc2)c2ccnc(n2)SCC(=O)Nc2c(cccc2)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(Nc1ccccc1Cl)CSc1nccc(n1)c1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C21H14Cl3N5OS/c22-15-3-1-2-4-17(15)27-18(30)11-31-21-25-10-9-16(28-21)13-5-7-14(8-6-13)29-12-26-19(23)20(29)24/h1-10,12H,11H2,(H,27,30)
• InChIKey: ZSLVQTDSHRSOQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111292
• PubChem SID: 162069754
• PubChem CID: 2778868

理论计算性质

• Acid pKa: 12.351011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.844415
• LogD (pH = 7.4): 4.84558
• Log P: 4.8456
• 摩尔折射率: 138.1261 cm^3
• 极化性: 49.88588 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: true