N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 322133
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)N1CCCC(C1)c1n[nH]cc1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-12-19(26(24-14)16-5-7-17(28-2)8-6-16)22-20(27)25-11-3-4-15(13-25)18-9-10-21-23-18/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,21,23)(H,22,27)
• InChIKey: RPLSPLFOONTIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.334419
• LogD (pH = 7.4): 2.3347297
• Log P: 2.334735
• Molar Refractivity: 107.9819 cm^3
• Polarizability: 40.74158 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -4.12
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4