1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase ID: 415043
• Molecular Formular: C13H14F3N5O3
• Molecular Mass: 345.2771696
• Monoisotopic Mass: 345.10487399
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H14F3N5O3/c1-2-24-9-4-3-7(5-8(9)13(14,15)16)18-11(22)17-6-10-19-12(23)21-20-10/h3-5H,2,6H2,1H3,(H2,17,18,22)(H2,19,20,21,23)
• InChIKey: NFMQWRVSMBJUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC Traditional name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]urea
• Synonyms: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-N'-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6823835
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3169127
• LogD (pH = 7.4): 1.1538626
• Log P: 1.3195425
• Molar Refractivity: 78.2864 cm^3
• Polarizability: 28.180784 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.48
• LOG S: -2.98
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 6