N-{1-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 478768
• Molecular Formular: C21H24N6O3
• Molecular Mass: 408.45366
• Monoisotopic Mass: 408.19098866
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncc[nH]2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ncc[nH]1)CCOc1ccccc1
• InChI: InChI=1S/C21H24N6O3/c28-19(9-15-30-17-4-2-1-3-5-17)25-18-6-10-24-27(18)16-7-13-26(14-8-16)21(29)20-22-11-12-23-20/h1-6,10-12,16H,7-9,13-15H2,(H,22,23)(H,25,28)
• InChIKey: RHPWNQRWQOZATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[1-(1H-imidazol-2-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.825092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8465918
• LogD (pH = 7.4): 0.8473754
• Log P: 0.84897333
• Molar Refractivity: 122.564 cm^3
• Polarizability: 41.905506 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -3.02
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 7