4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase ID: 740566
• Molecular Formular: C18H20ClN5
• Molecular Mass: 341.8379
• Monoisotopic Mass: 341.14072335
• SMILES: c1(n[nH]c(c1)C1CCN(Cc2ncc[nH]2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H20ClN5/c19-15-4-2-1-3-14(15)17-11-16(22-23-17)13-5-9-24(10-6-13)12-18-20-7-8-21-18/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,20,21)(H,22,23)
• InChIKey: XQYMGOFGEBVEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2876393
• LogD (pH = 7.4): 2.6804528
• Log P: 2.9238799
• Molar Refractivity: 96.879 cm^3
• Polarizability: 38.13885 Å^3
• Polar Surface Area: 60.6 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: 2.44
• LOG S: -2.77
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4