3-[(5-methyl-1H-imidazol-4-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea

• ChemBase编号: 635655
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(nc[nH]c1C)CNC(=O)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)NCc1nc[nH]c1C
• InChI: InChI=1S/C15H20N4OS/c1-3-8-21-13-6-4-12(5-7-13)19-15(20)16-9-14-11(2)17-10-18-14/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)(H2,16,19,20)
• InChIKey: NMHMCILCXNKONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.128194
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.5061374
• LogD (pH = 7.4): 2.3015027
• Log P: 2.3918924
• 摩尔折射率: 88.77 cm^3
• 极化性: 33.07929 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.49
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6