N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 485913
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N4O2/c1-11-13(12(2)22-21-11)7-5-9-19-18(24)15-10-17(23)20-16-8-4-3-6-14(15)16/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: CPOOMFQCBFXYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365034
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5943362
• LogD (pH = 7.4): 1.5977374
• Log P: 1.5977814
• Molar Refractivity: 95.3945 cm^3
• Polarizability: 34.648136 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.72
• LOG S: -3.03
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5