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

• ChemBase编号: 641160
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: C(=O)(N(Cc1n(ccn1)CC)C)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C17H24N4OS/c1-4-12-23-15-8-6-14(7-9-15)19-17(22)20(3)13-16-18-10-11-21(16)5-2/h6-11H,4-5,12-13H2,1-3H3,(H,19,22)
• InChIKey: SJRSVNPJQGPGIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4543457
• LogD (pH = 7.4): 2.9715583
• Log P: 2.988186
• 摩尔折射率: 98.0115 cm^3
• 极化性: 36.758488 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.75
• LOG S: -3.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7