1-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 648361
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2nc(c[nH]2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C20H25N5/c1-14-5-7-16(8-6-14)18-11-22-24-20(18)17-4-3-9-25(12-17)13-19-21-10-15(2)23-19/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: DJSRSKPXGYRURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38412327
• LogD (pH = 7.4): 2.0812447
• Log P: 2.6203332
• Molar Refractivity: 101.9801 cm^3
• Polarizability: 39.828873 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: 3.39
• LOG S: -3.53
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4