1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 593248
• Molecular Formular: C13H13F4N5O
• Molecular Mass: 331.2688328
• Monoisotopic Mass: 331.10562294
• SMILES: n1nccn1CCCNC(=O)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)C(F)(F)F)NCCCn1ccnn1
• InChI: InChI=1S/C13H13F4N5O/c14-10-6-9(13(15,16)17)7-11(8-10)20-12(23)18-2-1-4-22-5-3-19-21-22/h3,5-8H,1-2,4H2,(H2,18,20,23)
• InChIKey: DANFUXDRCJGZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[3-(1,2,3-triazol-1-yl)propyl]urea
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)phenyl]-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.819367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0302944
• LogD (pH = 7.4): 2.0303004
• Log P: 2.030302
• Molar Refractivity: 86.8993 cm^3
• Polarizability: 26.663412 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -3.93
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6