2,6-dichloro-N-[5-(methylsulfanyl)-4-(4-nitrophenyl)-1H-pyrazol-3-yl]pyridine-4-carboxamide

• ChemBase编号: 81518
• 分子式: C16H11Cl2N5O3S
• 平均质量: 424.26124
• 单一同位素质量: 422.9959656
• SMILES: n1c(c(c([nH]1)SC)c1ccc(cc1)[N+](=O)[O-])NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: CSc1[nH]nc(c1c1ccc(cc1)[N+](=O)[O-])NC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H11Cl2N5O3S/c1-27-16-13(8-2-4-10(5-3-8)23(25)26)14(21-22-16)20-15(24)9-6-11(17)19-12(18)7-9/h2-7H,1H3,(H2,20,21,22,24)
• InChIKey: QQNYYDFQZLIKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-[5-(methylsulfanyl)-4-(4-nitrophenyl)-1H-pyrazol-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N-[5-(methylsulfanyl)-4-(4-nitrophenyl)-1H-pyrazol-3-yl]pyridine-4-carboxamide
• 别名: N4-[5-(methylthio)-4-(4-nitrophenyl)-1H-pyrazol-3-yl]-2,6-dichloroisonicotinamide

登记号

• MDL号: MFCD00122018
• PubChem SID: 162068637
• PubChem CID: 3428575

理论计算性质

• Acid pKa: 9.137766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.699159
• LogD (pH = 7.4): 4.6917834
• Log P: 4.699261
• 摩尔折射率: 109.6408 cm^3
• 极化性: 40.518074 Å^3
• 极化表面积: 116.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true