3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-{2-[2-(trifluoromethoxy)phenyl]ethyl}urea

• ChemBase编号: 585467
• 分子式: C15H18F3N5O2
• 平均质量: 357.3309296
• 单一同位素质量: 357.1412595
• SMILES: n1nc(cn1C(C)C)NC(=O)NCCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H18F3N5O2/c1-10(2)23-9-13(21-22-23)20-14(24)19-8-7-11-5-3-4-6-12(11)25-15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,24)
• InChIKey: VCXJHBVAKGTXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-{2-[2-(trifluoromethoxy)phenyl]ethyl}urea
• IUPAC传统名: 3-(1-isopropyl-1,2,3-triazol-4-yl)-1-{2-[2-(trifluoromethoxy)phenyl]ethyl}urea
• 别名: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N'-{2-[2-(trifluoromethoxy)phenyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 10.923921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9601557
• LogD (pH = 7.4): 3.960034
• Log P: 3.9601574
• 摩尔折射率: 93.6736 cm^3
• 极化性: 31.120918 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7