2-(4-methyl-1H-imidazol-5-yl)-1-[2-(propylsulfanyl)phenyl]-1H-imidazole

• ChemBase编号: 839666
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(c2c(nc[nH]2)C)n(c2c(SCCC)cccc2)ccn1
• Canonical SMILES: CCCSc1ccccc1n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H18N4S/c1-3-10-21-14-7-5-4-6-13(14)20-9-8-17-16(20)15-12(2)18-11-19-15/h4-9,11H,3,10H2,1-2H3,(H,18,19)
• InChIKey: RKHHYSMSFCLPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-[2-(propylsulfanyl)phenyl]-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-[2-(propylsulfanyl)phenyl]imidazole
• 别名: 5'-methyl-1-[2-(propylthio)phenyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.109026
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6687686
• LogD (pH = 7.4): 3.0880153
• Log P: 3.0978513
• 摩尔折射率: 108.6125 cm^3
• 极化性: 34.86318 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.64
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5