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

• ChemBase ID: 725615
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: c12c(CN(C2)C(=O)CN2CCCCC2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C19H23FN4O/c20-17-6-4-15(5-7-17)11-24-18-13-23(12-16(18)10-21-24)19(25)14-22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11-14H2
• InChIKey: QWPFBWSMLLCZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(piperidin-1-yl)ethanone
• Synonyms: 1-(4-fluorobenzyl)-5-(piperidin-1-ylacetyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26639363
• LogD (pH = 7.4): 1.4182134
• Log P: 1.849665
• Molar Refractivity: 106.6074 cm^3
• Polarizability: 35.99995 Å^3
• Polar Surface Area: 41.37 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: 2.14
• LOG S: -3.52
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4