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

• ChemBase ID: 486511
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H17N7O2/c1-3-13-18-14(20-22(13)2)19-15(23)17-9-11-7-12(21-24-11)10-5-4-6-16-8-10/h4-8H,3,9H2,1-2H3,(H2,17,19,20,23)
• InChIKey: SHJIUEOLLKBUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.679282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1532212
• LogD (pH = 7.4): 1.1690087
• Log P: 1.1692367
• Molar Refractivity: 100.1249 cm^3
• Polarizability: 33.307034 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.04
• LOG S: -2.48
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 5