1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 549847
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(nc[nH]2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H25N5/c1-14-4-3-5-17(10-14)18-11-23-24-20(18)16-6-8-25(9-7-16)12-19-15(2)21-13-22-19/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: QJKBFDPQUXMWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45822084
• LogD (pH = 7.4): 1.422188
• Log P: 2.4256113
• Molar Refractivity: 102.6294 cm^3
• Polarizability: 39.82943 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: -2.72
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4