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

• ChemBase ID: 498880
• Molecular Formular: C22H21F2N5S
• Molecular Mass: 425.4974464
• Monoisotopic Mass: 425.14857314
• SMILES: c1(c(C2CN(Cc3n(c4nccs4)ccc3)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1cn[nH]c1C1CCCN(C1)Cc1cccn1c1nccs1)F
• InChI: InChI=1S/C22H21F2N5S/c23-16-5-6-20(24)18(11-16)19-12-26-27-21(19)15-3-1-8-28(13-15)14-17-4-2-9-29(17)22-25-7-10-30-22/h2,4-7,9-12,15H,1,3,8,13-14H2,(H,26,27)
• InChIKey: FOJDJXZHSWEPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5212228
• LogD (pH = 7.4): 3.2332923
• Log P: 4.530812
• Molar Refractivity: 124.81 cm^3
• Polarizability: 43.857635 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.68
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5