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

• ChemBase ID: 585467
• Molecular Formular: C15H18F3N5O2
• Molecular Mass: 357.3309296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-{2-[2-(trifluoromethoxy)phenyl]ethyl}urea
• IUPAC Traditional name: 3-(1-isopropyl-1,2,3-triazol-4-yl)-1-{2-[2-(trifluoromethoxy)phenyl]ethyl}urea
• Synonyms: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N'-{2-[2-(trifluoromethoxy)phenyl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9601557
• LogD (pH = 7.4): 3.960034
• Log P: 3.9601574
• Molar Refractivity: 93.6736 cm^3
• Polarizability: 31.120918 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -3.96
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7