N-(1-{4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide

• ChemBase ID: 497477
• Molecular Formular: C23H24ClN5O3
• Molecular Mass: 453.92136
• Monoisotopic Mass: 453.15676733
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)N2CCN(c3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN5O3/c1-32-16-22(30)26-19-14-25-29(15-19)20-7-5-17(6-8-20)23(31)28-11-9-27(10-12-28)21-4-2-3-18(24)13-21/h2-8,13-15H,9-12,16H2,1H3,(H,26,30)
• InChIKey: GCWYOMKKSVSJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide
• IUPAC Traditional name: N-(1-{4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)-2-methoxyacetamide
• Synonyms: N-[1-(4-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7628703
• LogD (pH = 7.4): 2.7628453
• Log P: 2.7629302
• Molar Refractivity: 125.9613 cm^3
• Polarizability: 46.91214 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -6.08
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5