2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 733054
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2c(ncc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-19-22-10-13-26(19)15-20(27)25-11-8-17(9-12-25)21-18(14-23-24-21)16-6-4-3-5-7-16/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3,(H,23,24)
• InChIKey: KUKAIWHPWXJGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1025784
• LogD (pH = 7.4): 1.9098314
• Log P: 2.085091
• Molar Refractivity: 106.241 cm^3
• Polarizability: 41.475822 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.11
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5