3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 751989
• 分子式: C15H17F3N4O2S
• 平均质量: 374.3812896
• 单一同位素质量: 374.10243146
• SMILES: C(=O)(N(Cc1n(ccn1)C)CCO)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)SC(F)(F)F)Cc1nccn1C
• InChI: InChI=1S/C15H17F3N4O2S/c1-21-6-5-19-13(21)10-22(7-8-23)14(24)20-11-3-2-4-12(9-11)25-15(16,17)18/h2-6,9,23H,7-8,10H2,1H3,(H,20,24)
• InChIKey: WJDBEGDANVLIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-(2-hydroxyethyl)-3-[(1-methylimidazol-2-yl)methyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.059672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9581176
• LogD (pH = 7.4): 2.4886048
• Log P: 2.5062325
• 摩尔折射率: 90.46 cm^3
• 极化性: 33.10394 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.49
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7