1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 619107
• Molecular Formular: C21H26FN5
• Molecular Mass: 367.4630432
• Monoisotopic Mass: 367.21722408
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(Cc2cn(nc2)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)c1[nH]ncc1C(C)C
• InChI: InChI=1S/C21H26FN5/c1-15(2)20-11-23-25-21(20)17-4-3-9-26(14-17)12-16-10-24-27(13-16)19-7-5-18(22)6-8-19/h5-8,10-11,13,15,17H,3-4,9,12,14H2,1-2H3,(H,23,25)
• InChIKey: ZZRXFEWOOBAJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-(4-isopropyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-isopropyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96190506
• LogD (pH = 7.4): 2.711187
• Log P: 3.8471494
• Molar Refractivity: 107.6983 cm^3
• Polarizability: 40.66469 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: 4.14
• LOG S: -5.66
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4