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

• ChemBase ID: 697215
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H20N4O2/c24-19(16-13-18(25-22-16)15-5-2-1-3-6-15)20-10-4-12-23-17(9-11-21-23)14-7-8-14/h1-3,5-6,9,11,13-14H,4,7-8,10,12H2,(H,20,24)
• InChIKey: DQVPUUMCZPSRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2777681
• LogD (pH = 7.4): 2.2780504
• Log P: 2.2780557
• Molar Refractivity: 106.3177 cm^3
• Polarizability: 36.749714 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.5
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7