5-phenyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 458143
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-2-8-21-12-13(11-19-21)10-18-17(22)15-9-16(23-20-15)14-6-4-3-5-7-14/h3-7,9,11-12H,2,8,10H2,1H3,(H,18,22)
• InChIKey: FQLQAWBFUQXYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-phenyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3967729
• LogD (pH = 7.4): 2.3968446
• Log P: 2.396848
• Molar Refractivity: 98.9054 cm^3
• Polarizability: 33.791073 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.94
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6