N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase ID: 332426
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H18FN3O3/c1-20(2,26)10-9-16-7-8-17(27-16)19(25)22-11-14-12-23-24-18(14)13-3-5-15(21)6-4-13/h3-8,12,26H,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: YRSWBFAEVCIVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396018
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6357687
• LogD (pH = 7.4): 2.6358886
• Log P: 2.6358905
• Molar Refractivity: 97.0869 cm^3
• Polarizability: 37.617065 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.61
• LOG S: -3.25
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 6