6-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethylquinoline-4-carboxamide

• ChemBase ID: 446313
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C20H24N4O/c1-5-15-7-8-19-17(10-15)18(9-14(3)22-19)20(25)23(4)12-16-11-21-24(6-2)13-16/h7-11,13H,5-6,12H2,1-4H3
• InChIKey: PCRIIMXQSLGROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-N,2-dimethylquinoline-4-carboxamide
• Synonyms: 6-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0223517
• LogD (pH = 7.4): 3.0273304
• Log P: 3.0273943
• Molar Refractivity: 111.3494 cm^3
• Polarizability: 38.845524 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.57
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5