3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 474984
• Molecular Formular: C15H17N7O3
• Molecular Mass: 343.34058
• Monoisotopic Mass: 343.13928744
• SMILES: c12n(cnn2)cccc1NC(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H17N7O3/c23-15(18-10-3-1-7-22-9-17-20-13(10)22)16-6-5-12-19-14(25-21-12)11-4-2-8-24-11/h1,3,7,9,11H,2,4-6,8H2,(H2,16,18,23)
• InChIKey: ONKHZGJDZKTNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090707
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13938645
• LogD (pH = 7.4): -0.13927568
• Log P: -0.13918774
• Molar Refractivity: 92.2082 cm^3
• Polarizability: 32.4552 Å^3
• Polar Surface Area: 119.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.89
• LOG S: -2.25
• Polar Surface Area: 119.47 Å^2
• Rotatable Bonds: 5