3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 567495
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1ccc(SC(F)(F)F)cc1
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c1-2-13-19-7-9-22(13)10-8-20-14(23)21-11-3-5-12(6-4-11)24-15(16,17)18/h3-7,9H,2,8,10H2,1H3,(H2,20,21,23)
• InChIKey: VZKHYIDSKGVZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.196312
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8073614
• LogD (pH = 7.4): 3.6054175
• Log P: 3.8003404
• 摩尔折射率: 88.488 cm^3
• 极化性: 32.41013 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: 2.85
• LOG S: -4.25
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7