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

• ChemBase ID: 524855
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13(2)17-10-16(21-24-17)18(23)19-9-8-14-11-20-22(12-14)15-6-4-3-5-7-15/h3-7,10-13H,8-9H2,1-2H3,(H,19,23)
• InChIKey: PTFRTIAIAXKFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9839275
• LogD (pH = 7.4): 2.983963
• Log P: 2.9839673
• Molar Refractivity: 92.9777 cm^3
• Polarizability: 34.95216 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: 1.97
• LOG S: -3.25
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6