3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase ID: 542041
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C20H21FN4O2/c1-2-12-10-23-24-17(12)13-6-8-25(9-7-13)20(27)15-11-22-18-14(19(15)26)4-3-5-16(18)21/h3-5,10-11,13H,2,6-9H2,1H3,(H,22,26)(H,23,24)
• InChIKey: UTCMYGVTIIMZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-8-fluoro-1H-quinolin-4-one
• Synonyms: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.072559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6846316
• LogD (pH = 7.4): 2.2444673
• Log P: 2.6956952
• Molar Refractivity: 102.9947 cm^3
• Polarizability: 37.30478 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: 3.4
• LOG S: -4.79
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3