6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carbonitrile

• ChemBase ID: 700465
• Molecular Formular: C18H14FN5
• Molecular Mass: 319.3356632
• Monoisotopic Mass: 319.12332369
• SMILES: c12c(CN(C2)c2ncc(C#N)cc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H14FN5/c19-16-4-1-13(2-5-16)10-24-17-12-23(11-15(17)9-22-24)18-6-3-14(7-20)8-21-18/h1-6,8-9H,10-12H2
• InChIKey: ICQDUUKGSIIRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carbonitrile
• Synonyms: 6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0044968
• LogD (pH = 7.4): 3.0049024
• Log P: 3.0049076
• Molar Refractivity: 101.1419 cm^3
• Polarizability: 32.768925 Å^3
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.64
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 3