N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 454056
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C22H24N6O2/c1-16(29)27-10-12-28(13-11-27)21-18(8-5-9-23-21)15-24-22(30)20-14-19(25-26-20)17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,24,30)(H,25,26)
• InChIKey: LPVGDPLLVRJDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.40156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9083324
• LogD (pH = 7.4): 1.5609221
• Log P: 1.5881389
• Molar Refractivity: 115.8813 cm^3
• Polarizability: 44.12514 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -4.62
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5