1-[3,5-dimethyl-1-(quinolin-3-yl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase ID: 539834
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1(nc(c(c1C)C(=O)C)C)c1cc2c(nc1)cccc2
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C16H15N3O/c1-10-16(12(3)20)11(2)19(18-10)14-8-13-6-4-5-7-15(13)17-9-14/h4-9H,1-3H3
• InChIKey: HNNMARGDYHWPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-dimethyl-1-(quinolin-3-yl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[3,5-dimethyl-1-(quinolin-3-yl)pyrazol-4-yl]ethanone
• Synonyms: 1-(3,5-dimethyl-1-quinolin-3-yl-1H-pyrazol-4-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280581
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0904946
• LogD (pH = 7.4): 2.1051083
• Log P: 2.105298
• Molar Refractivity: 78.485 cm^3
• Polarizability: 31.32838 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -3.7
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2