3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 545899
• 分子式: C16H19F3N4OS
• 平均质量: 372.4084696
• 单一同位素质量: 372.12316691
• SMILES: n1(c(cnc1)CNC(=O)Nc1cc(SC(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1cccc(c1)SC(F)(F)F)C
• InChI: InChI=1S/C16H19F3N4OS/c1-11(2)9-23-10-20-7-13(23)8-21-15(24)22-12-4-3-5-14(6-12)25-16(17,18)19/h3-7,10-11H,8-9H2,1-2H3,(H2,21,22,24)
• InChIKey: FOSQNVKLMRVVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.23541
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5885987
• LogD (pH = 7.4): 4.0312943
• Log P: 4.0637965
• 摩尔折射率: 93.5657 cm^3
• 极化性: 34.22264 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.25
• LOG S: -4.69
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7