2-{[3-(2,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzonitrile

• ChemBase ID: 527524
• Molecular Formular: C20H16F2N4
• Molecular Mass: 350.3646464
• Monoisotopic Mass: 350.13430297
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(C#N)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: N#Cc1ccccc1CN1CCc2c(C1)c(n[nH]2)c1cc(F)ccc1F
• InChI: InChI=1S/C20H16F2N4/c21-15-5-6-18(22)16(9-15)20-17-12-26(8-7-19(17)24-25-20)11-14-4-2-1-3-13(14)10-23/h1-6,9H,7-8,11-12H2,(H,24,25)
• InChIKey: ZHDCTIASISEPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[3-(2,5-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzonitrile
• Synonyms: 2-{[3-(2,5-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1058445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9071724
• LogD (pH = 7.4): 3.8085532
• Log P: 3.8490636
• Molar Refractivity: 97.1168 cm^3
• Polarizability: 36.895397 Å^3
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -4.36
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 3