N-methyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 627554
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-14(19-13-20(25-24-19)15-8-4-3-5-9-15)26(2)22(28)17-12-16-10-6-7-11-18(16)23-21(17)27/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: SCWRQYPXDJGWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-methyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-methyl-2-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8462925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4393883
• LogD (pH = 7.4): 2.439292
• Log P: 2.4394333
• Molar Refractivity: 110.4445 cm^3
• Polarizability: 42.4963 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.72
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4