2-(2-chloro-6-fluorophenyl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one

• ChemBase ID: 754436
• Molecular Formular: C15H15ClFN3O2
• Molecular Mass: 323.7499032
• Monoisotopic Mass: 323.08368264
• SMILES: c12c(CN(C(=O)Cc3c(F)cccc3Cl)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H15ClFN3O2/c16-12-2-1-3-13(17)11(12)6-15(22)19-8-10-7-18-20(4-5-21)14(10)9-19/h1-3,7,21H,4-6,8-9H2
• InChIKey: CPXYYTDCPANQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
• Synonyms: 2-[5-[(2-chloro-6-fluorophenyl)acetyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1315588
• LogD (pH = 7.4): 1.1316092
• Log P: 1.1316098
• Molar Refractivity: 92.2428 cm^3
• Polarizability: 30.446413 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.39
• LOG S: -1.89
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4