1'-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 633978
• Molecular Formular: C22H18FN3O3
• Molecular Mass: 391.3950232
• Monoisotopic Mass: 391.13321967
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C22H18FN3O3/c23-16-7-3-1-5-14(16)17-11-18(25-24-17)21(28)26-10-9-22(13-26)12-19(27)15-6-2-4-8-20(15)29-22/h1-8,11H,9-10,12-13H2,(H,24,25)
• InChIKey: ZYTAWOKNLDBNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.044892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6830828
• LogD (pH = 7.4): 2.673723
• Log P: 2.6832104
• Molar Refractivity: 105.0268 cm^3
• Polarizability: 40.511864 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.27
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2