N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 504112
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3nccnc3C)CC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)NC(=O)C1CCN(CC1)c1nccnc1C)C
• InChI: InChI=1S/C22H26N6O/c1-15-14-16(2)28(26-15)20-6-4-19(5-7-20)25-22(29)18-8-12-27(13-9-18)21-17(3)23-10-11-24-21/h4-7,10-11,14,18H,8-9,12-13H2,1-3H3,(H,25,29)
• InChIKey: PGBQWCZAYBTBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2944348
• LogD (pH = 7.4): 2.295916
• Log P: 2.2959352
• Molar Refractivity: 115.8399 cm^3
• Polarizability: 43.15073 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.52
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4