3-propyl-5-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase ID: 464413
• Molecular Formular: C13H14N6O3
• Molecular Mass: 302.28866
• Monoisotopic Mass: 302.11273834
• SMILES: N1(C(=O)NC(C1=O)Cc1nc(no1)c1nnccc1)CCC
• Canonical SMILES: CCCN1C(=O)C(NC1=O)Cc1nc(no1)c1cccnn1
• InChI: InChI=1S/C13H14N6O3/c1-2-6-19-12(20)9(15-13(19)21)7-10-16-11(18-22-10)8-4-3-5-14-17-8/h3-5,9H,2,6-7H2,1H3,(H,15,21)
• InChIKey: HSGDJPRWSZXDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-5-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-propyl-5-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• Synonyms: 3-propyl-5-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.926135
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24119307
• LogD (pH = 7.4): 0.24106821
• Log P: 0.24119641
• Molar Refractivity: 86.9613 cm^3
• Polarizability: 28.658434 Å^3
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.01
• LOG S: -2.71
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 5