1-(3,5-dimethylphenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one

• ChemBase ID: 556624
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)c2n(nc1)cccc2
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-14-9-15(2)11-16(10-14)23-8-7-22(13-19(23)25)20(26)17-12-21-24-6-4-3-5-18(17)24/h3-6,9-12H,7-8,13H2,1-2H3
• InChIKey: KQTBXOCWISBURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazin-2-one
• Synonyms: 1-(3,5-dimethylphenyl)-4-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291209
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.432834
• LogD (pH = 7.4): 2.4328444
• Log P: 2.4328446
• Molar Refractivity: 110.4409 cm^3
• Polarizability: 37.745354 Å^3
• Polar Surface Area: 57.92 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: 1.54
• LOG S: -3.06
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 2