N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 727181
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1n(c2c(c1CNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)cc(cc2)C)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H22N4O3/c1-12-4-7-19-16(8-12)18(24-25(19)2)11-22-21(27)15-10-20(26)23-17-6-5-13(28-3)9-14(15)17/h4-9,15H,10-11H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: SEHRPQPVYKGFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7645234
• LogD (pH = 7.4): 1.7645296
• Log P: 1.76453
• Molar Refractivity: 117.9706 cm^3
• Polarizability: 41.150177 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.37
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4