1-[4-(1H-imidazol-1-yl)benzoyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 701374
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2ccc(n3cncc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H23N5O/c30-24(20-6-8-21(9-7-20)29-15-12-25-17-29)28-13-10-19(11-14-28)23-22(16-26-27-23)18-4-2-1-3-5-18/h1-9,12,15-17,19H,10-11,13-14H2,(H,26,27)
• InChIKey: ZROPNHYMCAAYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-1-yl)benzoyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[4-(imidazol-1-yl)benzoyl]-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[4-(1H-imidazol-1-yl)benzoyl]-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): 2.623644
• LogD (pH = 7.4): 3.066499
• Log P: 3.0990486
• Molar Refractivity: 128.4419 cm^3
• Polarizability: 46.11258 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.49
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4