5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 737564
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1Cc2c(noc2CC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc2c1CN(CC2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c20-19(26)18-13-11-24(9-7-15(13)27-23-18)17-10-14(12-4-2-1-3-5-12)22-16-6-8-21-25(16)17/h1-6,8,10H,7,9,11H2,(H2,20,26)
• InChIKey: ZWDHHTJAQVQGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.85332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9400425
• LogD (pH = 7.4): 1.9400936
• Log P: 1.9400805
• Molar Refractivity: 110.2782 cm^3
• Polarizability: 37.612206 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.28
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 3