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

• ChemBase ID: 413248
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1(c(cc(n1)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-6-11(21(2)20-10)9-18-17(23)14-8-16(22)19-15-5-4-12(24-3)7-13(14)15/h4-7,14H,8-9H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: VHKXRXIJORISNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.663371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20128216
• LogD (pH = 7.4): 0.20211913
• Log P: 0.20213002
• Molar Refractivity: 101.5929 cm^3
• Polarizability: 33.682804 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: -0.12
• LOG S: -2.8
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4