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

• ChemBase ID: 568929
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(c3ncc[nH]3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H23N5O/c1-14-12-15(2)25(23-14)18-7-5-16(6-8-18)20(26)24-11-3-4-17(13-24)19-21-9-10-22-19/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,21,22)
• InChIKey: HPTSPCIANZYKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3608587
• LogD (pH = 7.4): 2.0754497
• Log P: 2.1181927
• Molar Refractivity: 102.0704 cm^3
• Polarizability: 38.646923 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.77
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3