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

• ChemBase ID: 335048
• Molecular Formular: C18H14FN5
• Molecular Mass: 319.3356632
• Monoisotopic Mass: 319.12332369
• SMILES: c12c(CN(C2)c2nc(C#N)ccc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C18H14FN5/c19-15-6-4-13(5-7-15)10-24-17-12-23(11-14(17)9-21-24)18-3-1-2-16(8-20)22-18/h1-7,9H,10-12H2
• InChIKey: FZUDWSTWRVSFJX-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-2-carbonitrile
• IUPAC Traditional name: 6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-2-carbonitrile
• Synonyms: 6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.390472
• LogD (pH = 7.4): 3.3907545
• Log P: 3.390758
• Molar Refractivity: 100.7699 cm^3
• Polarizability: 32.774807 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: 1.74
• LOG S: -3.28
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 3