1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 772345
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2c(=O)cccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C22H24N4O2/c1-16-5-4-6-18(13-16)19-14-23-24-22(19)17-8-11-25(12-9-17)21(28)15-26-10-3-2-7-20(26)27/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3,(H,23,24)
• InChIKey: XFQAUYUFSAABFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• Synonyms: 1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9369317
• LogD (pH = 7.4): 1.9369973
• Log P: 1.9369981
• Molar Refractivity: 111.2471 cm^3
• Polarizability: 42.427635 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -4.12
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4