3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 528057
• Molecular Formular: C25H25F2N5O
• Molecular Mass: 449.4957064
• Monoisotopic Mass: 449.20271689
• SMILES: c1(c(C2CN(Cc3cn(nc3)c3c(OC)cccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C25H25F2N5O/c1-33-23-10-3-2-9-22(23)32-15-17(12-29-32)14-31-11-5-6-18(16-31)25-19(13-28-30-25)24-20(26)7-4-8-21(24)27/h2-4,7-10,12-13,15,18H,5-6,11,14,16H2,1H3,(H,28,30)
• InChIKey: COYYBDLZFIZOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2435465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2848666
• LogD (pH = 7.4): 3.017415
• Log P: 4.2343965
• Molar Refractivity: 125.3233 cm^3
• Polarizability: 48.352108 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.83
• LOG S: -6.52
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5