2-{3-[3-(5-acetylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 471233
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1n(CC(=O)N2CCCCC2)ccc1c1cc(c2ncc(C(=O)C)cc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1)Cn1ccc(n1)c1cccc(c1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C23H24N4O2/c1-17(28)20-8-9-21(24-15-20)18-6-5-7-19(14-18)22-10-13-27(25-22)16-23(29)26-11-3-2-4-12-26/h5-10,13-15H,2-4,11-12,16H2,1H3
• InChIKey: LRRDKAIMRKODFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(5-acetylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{3-[3-(5-acetylpyridin-2-yl)phenyl]pyrazol-1-yl}-1-(piperidin-1-yl)ethanone
• Synonyms: 1-[6-(3-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)-3-pyridinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.650909
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7739697
• LogD (pH = 7.4): 2.7759657
• Log P: 2.7759912
• Molar Refractivity: 122.5779 cm^3
• Polarizability: 45.279385 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -4.8
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5