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

• ChemBase ID: 703371
• Molecular Formular: C11H17N7O3
• Molecular Mass: 295.29778
• Monoisotopic Mass: 295.13928744
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1nn(c(n1)CC)C
• InChI: InChI=1S/C11H17N7O3/c1-4-8-14-10(16-18(8)2)15-11(19)12-5-7-13-9(6-20-3)21-17-7/h4-6H2,1-3H3,(H2,12,15,16,19)
• InChIKey: UWKXUABMESTMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.677376
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.40433815
• LogD (pH = 7.4): 0.4043166
• Log P: 0.40433875
• Molar Refractivity: 87.219 cm^3
• Polarizability: 26.948519 Å^3
• Polar Surface Area: 119.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.58
• LOG S: -2.17
• Polar Surface Area: 119.99 Å^2
• Rotatable Bonds: 6