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

• ChemBase ID: 362534
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12C(C(=O)NCCCn3ncc(c3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-10-20-22(11-12)7-3-6-19-18(24)15-9-17(23)21-16-5-4-13(25-2)8-14(15)16/h4-5,8,10-11,15H,3,6-7,9H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: HCKHSDXTIWHHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8012636
• LogD (pH = 7.4): 0.801386
• Log P: 0.8013876
• Molar Refractivity: 106.5069 cm^3
• Polarizability: 35.600925 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.21
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6