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

• ChemBase ID: 367524
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-18-12-21(28-19-7-2-1-5-14(18)19)8-10-25(13-21)20(27)17-11-16(23-24-17)15-6-3-4-9-22-15/h1-7,9,11H,8,10,12-13H2,(H,23,24)
• InChIKey: DNNCQGLWMQGMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.826702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.708468
• LogD (pH = 7.4): 1.6931218
• Log P: 1.7086864
• Molar Refractivity: 102.2815 cm^3
• Polarizability: 39.953106 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.56
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2