3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 355515
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: n12c(c(cn1)CNC(=O)C1ON=C(C1)C)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C13H14N4O2/c1-9-6-12(19-16-9)13(18)14-7-10-8-15-17-5-3-2-4-11(10)17/h2-5,8,12H,6-7H2,1H3,(H,14,18)
• InChIKey: NZIBYMTUPWNGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4185505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7885247
• LogD (pH = 7.4): 0.7930866
• Log P: 0.7931454
• Molar Refractivity: 79.7204 cm^3
• Polarizability: 26.90464 Å^3
• Polar Surface Area: 67.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.84
• Polar Surface Area: 67.99 Å^2
• Rotatable Bonds: 3