3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase ID: 731909
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)CC)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H23N5O/c1-2-14-12-23-24-18(14)15-6-5-11-25(13-15)20(26)17-8-4-3-7-16(17)19-21-9-10-22-19/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: TWYFZUPSJKHARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0287416
• LogD (pH = 7.4): 2.575564
• Log P: 2.5945058
• Molar Refractivity: 112.9571 cm^3
• Polarizability: 38.72776 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.77
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4