1-(2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 353944
• Molecular Formular: C19H17FN4O2
• Molecular Mass: 352.3622832
• Monoisotopic Mass: 352.13355402
• SMILES: c12c(CN(C2)C(=O)Cn2c(=O)cccc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H17FN4O2/c20-16-6-4-14(5-7-16)10-24-17-12-23(11-15(17)9-21-24)19(26)13-22-8-2-1-3-18(22)25/h1-9H,10-13H2
• InChIKey: OANDJYIXHUJLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-oxoethyl)pyridin-2-one
• Synonyms: 1-{2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.186522
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0496191
• LogD (pH = 7.4): 1.0496669
• Log P: 1.0496675
• Molar Refractivity: 107.4193 cm^3
• Polarizability: 35.234825 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.65
• LOG S: -2.32
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 4