1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide

• ChemBase ID: 659848
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H34N4O/c1-25-24(29)21-9-6-14-28(16-21)17-22-15-27(2)26-23(22)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h10-13,15,18,21H,3-9,14,16-17H2,1-2H3,(H,25,29)
• InChIKey: YTCHHUKCDGWZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-N-methylpiperidine-3-carboxamide
• Synonyms: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.907493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87216437
• LogD (pH = 7.4): 2.3962517
• Log P: 4.136319
• Molar Refractivity: 129.4067 cm^3
• Polarizability: 46.856133 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -5.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5