N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 795358
• Molecular Formular: C17H18ClFN4O2
• Molecular Mass: 364.8018232
• Monoisotopic Mass: 364.11023174
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1nc(c(c1C)Cl)C)F
• InChI: InChI=1S/C17H18ClFN4O2/c1-9-16(18)10(2)23(22-9)6-5-20-17(25)13-8-15(24)21-14-4-3-11(19)7-12(13)14/h3-4,7,13H,5-6,8H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: VAKIGALIZWAWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.593107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4628226
• LogD (pH = 7.4): 1.4633489
• Log P: 1.4633559
• Molar Refractivity: 104.8995 cm^3
• Polarizability: 34.662727 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.71
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4