1-(furan-2-carbonyl)-3-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}piperidine

• ChemBase ID: 782403
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c2n(C3CN(C(=O)c4occc4)CCC3)ccn2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1C1CCCN(C1)C(=O)c1ccco1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)11-15-12-17(23-22-15)19-21-7-9-25(19)16-5-3-8-24(13-16)20(26)18-6-4-10-27-18/h4,6-7,9-10,12,14,16H,3,5,8,11,13H2,1-2H3,(H,22,23)
• InChIKey: ZZWINKAXBPQREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-3-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}piperidine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-3-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]imidazol-1-yl}piperidine
• Synonyms: 1-(2-furoyl)-3-[2-(5-isobutyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.769726
• LogD (pH = 7.4): 2.8709595
• Log P: 2.8724525
• Molar Refractivity: 113.7127 cm^3
• Polarizability: 39.29825 Å^3
• Polar Surface Area: 79.95 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: 2.0
• LOG S: -3.59
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 5