3-(1-butyl-1H-imidazol-2-yl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 533238
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-3-12-26-14-11-23-21(26)18-10-7-13-27(16-18)22(28)19-15-24-25-20(19)17-8-5-4-6-9-17/h4-6,8-9,11,14-15,18H,2-3,7,10,12-13,16H2,1H3,(H,24,25)
• InChIKey: UJIXUCJILSHCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.808779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9185166
• LogD (pH = 7.4): 3.5571914
• Log P: 3.5862772
• Molar Refractivity: 111.1894 cm^3
• Polarizability: 43.10487 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.96
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6