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

• ChemBase ID: 508392
• Molecular Formular: C23H26N6O3
• Molecular Mass: 434.49094
• Monoisotopic Mass: 434.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncc(nc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cnc(cn1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H26N6O3/c1-17-15-25-20(16-24-17)23(31)28-12-8-18(9-13-28)29-21(7-11-26-29)27-22(30)10-14-32-19-5-3-2-4-6-19/h2-7,11,15-16,18H,8-10,12-14H2,1H3,(H,27,30)
• InChIKey: HARODFDVCWRNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-(1-{1-[(5-methyl-2-pyrazinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6716982
• LogD (pH = 7.4): 0.6717728
• Log P: 0.6717741
• Molar Refractivity: 130.0377 cm^3
• Polarizability: 45.050793 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.52
• LOG S: -6.37
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7