1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

• ChemBase ID: 384611
• Molecular Formular: C16H19N7O3
• Molecular Mass: 357.36716
• Monoisotopic Mass: 357.1549375
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NCCOc2nonc2C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N7O3/c1-3-13-19-14(21-20-13)11-5-4-6-12(9-11)18-16(24)17-7-8-25-15-10(2)22-26-23-15/h4-6,9H,3,7-8H2,1-2H3,(H2,17,18,24)(H,19,20,21)
• InChIKey: SZDZDLKQJRBJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• IUPAC Traditional name: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• Synonyms: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398029
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.828148
• LogD (pH = 7.4): 0.8288605
• Log P: 0.82925844
• Molar Refractivity: 107.6624 cm^3
• Polarizability: 35.226913 Å^3
• Polar Surface Area: 130.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.77
• LOG S: -2.46
• Polar Surface Area: 130.85 Å^2
• Rotatable Bonds: 7