N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 451012
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1c2c(n(nc2)c2ccc(cc2)C)CC(C1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H28N4O2/c1-17-9-11-18(12-10-17)31-24-14-27(2,3)13-22(20(24)15-28-31)29-26(33)21-16-30(4)23-8-6-5-7-19(23)25(21)32/h5-12,15-16,22H,13-14H2,1-4H3,(H,29,33)
• InChIKey: NPLYNPRWFFJIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-1-methyl-4-oxoquinoline-3-carboxamide
• Synonyms: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4534245
• LogD (pH = 7.4): 4.4535036
• Log P: 4.4535046
• Molar Refractivity: 131.2992 cm^3
• Polarizability: 49.638607 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.66
• LOG S: -7.85
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 3