1-(2,6-dichloropyridin-4-yl)-3-{2-[(3,5-dichloropyridin-4-yl)sulfanyl]phenyl}urea

• ChemBase编号: 86715
• 分子式: C17H10Cl4N4OS
• 平均质量: 460.1645
• 单一同位素质量: 457.93294268
• SMILES: S(c1c(cncc1Cl)Cl)c1c(cccc1)NC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(Cl)cncc1Cl)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C17H10Cl4N4OS/c18-10-7-22-8-11(19)16(10)27-13-4-2-1-3-12(13)24-17(26)23-9-5-14(20)25-15(21)6-9/h1-8H,(H2,23,24,25,26)
• InChIKey: AARUZANJFRWUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dichloropyridin-4-yl)-3-{2-[(3,5-dichloropyridin-4-yl)sulfanyl]phenyl}urea
• IUPAC传统名: 1-(2,6-dichloropyridin-4-yl)-3-{2-[(3,5-dichloropyridin-4-yl)sulfanyl]phenyl}urea
• 别名: N-(2,6-dichloro-4-pyridyl)-N'-{2-[(3,5-dichloro-4-pyridyl)thio]phenyl}urea

登记号

• MDL号: MFCD00204325
• PubChem SID: 162073831
• PubChem CID: 2800018

理论计算性质

• Acid pKa: 10.803857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.7285376
• LogD (pH = 7.4): 5.7284293
• Log P: 5.728593
• 摩尔折射率: 115.7649 cm^3
• 极化性: 42.724716 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false