2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 750755
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)Nc1n(ncc1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)15(4)24-18(9-10-21-24)22-19(25)12-23-17-8-6-5-7-16(17)14(3)11-20(23)26/h5-11,13,15H,12H2,1-4H3,(H,22,25)
• InChIKey: PQGPMHQWVPZZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-(4-methyl-2-oxoquinolin-1-yl)-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]acetamide
• Synonyms: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.850844
• LogD (pH = 7.4): 2.8508334
• Log P: 2.8509176
• Molar Refractivity: 113.3587 cm^3
• Polarizability: 38.402298 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.117579

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.56
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 5