1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 729537
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12n(cnn2)cccc1NC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1cccn2c1nnc2)C
• InChI: InChI=1S/C15H18N6O2/c1-10(2)6-12-7-11(20-23-12)8-16-15(22)18-13-4-3-5-21-9-17-19-14(13)21/h3-5,7,9-10H,6,8H2,1-2H3,(H2,16,18,22)
• InChIKey: HWGRDLXCEWXZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.069138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5509006
• LogD (pH = 7.4): 0.55100965
• Log P: 0.55110055
• Molar Refractivity: 88.9447 cm^3
• Polarizability: 31.351522 Å^3
• Polar Surface Area: 97.35 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.42
• Polar Surface Area: 97.35 Å^2