3-{2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 695523
• Molecular Formular: C22H19FN4O2
• Molecular Mass: 390.4102632
• Monoisotopic Mass: 390.14920409
• SMILES: c12c(n[nH]c1CCN(C(=O)CC1NC(=O)c3c1cccc3)C2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H19FN4O2/c23-17-8-4-3-7-15(17)21-16-12-27(10-9-18(16)25-26-21)20(28)11-19-13-5-1-2-6-14(13)22(29)24-19/h1-8,19H,9-12H2,(H,24,29)(H,25,26)
• InChIKey: VTIUSQQPYQJWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1495516
• LogD (pH = 7.4): 2.149584
• Log P: 2.149585
• Molar Refractivity: 107.2356 cm^3
• Polarizability: 40.96386 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.82
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3