5-(2-chloro-4-fluorophenyl)-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 726910
• Molecular Formular: C13H12ClFN4
• Molecular Mass: 278.7125832
• Monoisotopic Mass: 278.0734523
• SMILES: c12nc([nH]c1cnn2C(C)C)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1[nH]c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C13H12ClFN4/c1-7(2)19-13-11(6-16-19)17-12(18-13)9-4-3-8(15)5-10(9)14/h3-7H,1-2H3,(H,17,18)
• InChIKey: RELDIKSVZAALRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenyl)-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenyl)-1-isopropyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(2-chloro-4-fluorophenyl)-1-isopropyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.09485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2245579
• LogD (pH = 7.4): 3.235428
• Log P: 3.2432768
• Molar Refractivity: 93.3642 cm^3
• Polarizability: 28.052391 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.96
• LOG S: -4.62
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2