N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 684557
• Molecular Formular: C16H14F3N3O3
• Molecular Mass: 353.2958696
• Monoisotopic Mass: 353.09872598
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C16H14F3N3O3/c1-8-3-4-13(24-8)11-6-12(22-21-11)15(23)20-7-10-5-9(2)25-14(10)16(17,18)19/h3-6H,7H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: OSOINBTYTHHTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691339
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4264865
• LogD (pH = 7.4): 2.4056473
• Log P: 2.4267604
• Molar Refractivity: 84.0297 cm^3
• Polarizability: 30.848965 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.16
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5