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

• ChemBase ID: 500612
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)C
• InChI: InChI=1S/C19H27N3/c1-14(2)12-22-10-4-5-17(13-22)19-18(11-20-21-19)16-8-6-15(3)7-9-16/h6-9,11,14,17H,4-5,10,12-13H2,1-3H3,(H,20,21)
• InChIKey: VGXUDYQFQLLKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4577265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.601599
• LogD (pH = 7.4): 1.5719413
• Log P: 4.0540967
• Molar Refractivity: 94.2384 cm^3
• Polarizability: 37.235428 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.35
• LOG S: -4.87
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3