3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase ID: 777246
• Molecular Formular: C22H19ClFN5
• Molecular Mass: 407.8711632
• Monoisotopic Mass: 407.13130153
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C22H19ClFN5/c23-20-4-2-1-3-19(20)22-16(13-28-10-9-21-15(12-28)11-25-26-21)14-29(27-22)18-7-5-17(24)6-8-18/h1-8,11,14H,9-10,12-13H2,(H,25,26)
• InChIKey: LZZJFHWISHPJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• Synonyms: 5-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0046868
• LogD (pH = 7.4): 4.588534
• Log P: 4.8786526
• Molar Refractivity: 113.7796 cm^3
• Polarizability: 44.358246 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -4.52
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4