5,6-dimethyl-3-[4-(1H-pyrazol-1-yl)phenyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 713005
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(=O)c(cc(c([nH]1)C)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: Cc1cc(c2ccc(cc2)n2cccn2)c(=O)[nH]c1C
• InChI: InChI=1S/C16H15N3O/c1-11-10-15(16(20)18-12(11)2)13-4-6-14(7-5-13)19-9-3-8-17-19/h3-10H,1-2H3,(H,18,20)
• InChIKey: ULMPXUPVOOVQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-[4-(1H-pyrazol-1-yl)phenyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5,6-dimethyl-3-[4-(pyrazol-1-yl)phenyl]-1H-pyridin-2-one
• Synonyms: 5,6-dimethyl-3-[4-(1H-pyrazol-1-yl)phenyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2161448
• LogD (pH = 7.4): 2.2161806
• Log P: 2.2162023
• Molar Refractivity: 80.9602 cm^3
• Polarizability: 30.373018 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.7
• LOG S: -3.44
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 2