N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 441632
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H24N4O2/c1-3-21(11-13-10-19-22(4-2)12-13)18(24)15-9-14-7-5-6-8-16(14)20-17(15)23/h9-10,12H,3-8,11H2,1-2H3,(H,20,23)
• InChIKey: KBHLRAVHZBMARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.059186
• LogD (pH = 7.4): 1.0591567
• Log P: 1.0592628
• Molar Refractivity: 106.1723 cm^3
• Polarizability: 35.16128 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.72
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 5