2-amino-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 572409
• Molecular Formular: C20H13FN6
• Molecular Mass: 356.3558232
• Monoisotopic Mass: 356.11857267
• SMILES: c1(c2c(c(nc(c2)c2ncccc2)N)C#N)cn(nc1)c1ccc(cc1)F
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)c1ccc(cc1)F)c1ccccn1
• InChI: InChI=1S/C20H13FN6/c21-14-4-6-15(7-5-14)27-12-13(11-25-27)16-9-19(18-3-1-2-8-24-18)26-20(23)17(16)10-22/h1-9,11-12H,(H2,23,26)
• InChIKey: YXLBMPUKYPTLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6-(pyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.932905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4530778
• LogD (pH = 7.4): 3.4541864
• Log P: 3.4542005
• Molar Refractivity: 100.5862 cm^3
• Polarizability: 40.169537 Å^3
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.99
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 3