N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 590924
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: C(=O)(C(=O)NCc1cc(n[nH]1)C(C)(C)C)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H17N3O3/c1-14(2,3)11-7-9(16-17-11)8-15-13(19)12(18)10-5-4-6-20-10/h4-7H,8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: PNFRAGHCQIQFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(2-furyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8464687
• LogD (pH = 7.4): 1.8469877
• Log P: 1.8470324
• Molar Refractivity: 73.8369 cm^3
• Polarizability: 27.716002 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.410365

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.05
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5