3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 371904
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1c(SCCC)cccc1)CC
• Canonical SMILES: CCCSc1ccccc1NC(=O)NC(c1[nH]cc(n1)C)CC
• InChI: InChI=1S/C17H24N4OS/c1-4-10-23-15-9-7-6-8-14(15)21-17(22)20-13(5-2)16-18-11-12(3)19-16/h6-9,11,13H,4-5,10H2,1-3H3,(H,18,19)(H2,20,21,22)
• InChIKey: RTXXMCWHZAHVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-[2-(propylsulfanyl)phenyl]urea
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-N'-[2-(propylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.509655
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8269858
• LogD (pH = 7.4): 3.3903184
• Log P: 3.4066825
• 摩尔折射率: 97.0789 cm^3
• 极化性: 36.768288 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.47
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7