N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 444398
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC1c2c(n(nc2)c2ccc(cc2)C)CC(C1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C26H30N4O2/c1-16-8-10-18(11-9-16)30-23-14-26(2,3)13-22(20(23)15-27-30)29-25(32)19-12-17-6-4-5-7-21(17)28-24(19)31/h8-12,15,22H,4-7,13-14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: DHVRPHFZHQYTBW-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]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.633226
• LogD (pH = 7.4): 3.6331973
• Log P: 3.6333034
• Molar Refractivity: 127.5149 cm^3
• Polarizability: 48.299477 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.61
• LOG S: -8.31
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3