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

• ChemBase ID: 865813
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H22N4O2/c1-14-3-2-4-16(11-14)18-13-23-24-20(18)15-7-9-25(10-8-15)21(27)17-5-6-19(26)22-12-17/h2-6,11-13,15H,7-10H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ZMIDUVFEXVOKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.670322
• LogD (pH = 7.4): 1.6701418
• Log P: 1.6703926
• Molar Refractivity: 106.265 cm^3
• Polarizability: 40.583897 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.2
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3