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

• ChemBase ID: 547733
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c1(C(=O)NCc2cn(nc2)Cc2ccccc2)oncc1
• Canonical SMILES: O=C(c1ccno1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C15H14N4O2/c20-15(14-6-7-18-21-14)16-8-13-9-17-19(11-13)10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,16,20)
• InChIKey: GSEVYZPJRRPJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.326863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2088464
• LogD (pH = 7.4): 1.2088686
• Log P: 1.208915
• Molar Refractivity: 89.4812 cm^3
• Polarizability: 28.772755 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -2.71
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5