N-ethyl-5,7-dimethyl-N-(propan-2-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase ID: 732073
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C(C)C)c1)cc(cc2C)C)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1c(C)cc(c2)C)c1cnn(c1)C(C)C)C(C)C
• InChI: InChI=1S/C23H30N4O/c1-8-26(14(2)3)23(28)19-11-20(18-12-24-27(13-18)15(4)5)25-21-10-16(6)9-17(7)22(19)21/h9-15H,8H2,1-7H3
• InChIKey: LIIMNWAOLTZMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5,7-dimethyl-N-(propan-2-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-isopropyl-2-(1-isopropylpyrazol-4-yl)-5,7-dimethylquinoline-4-carboxamide
• Synonyms: N-ethyl-N-isopropyl-2-(1-isopropyl-1H-pyrazol-4-yl)-5,7-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.819962
• LogD (pH = 7.4): 4.820242
• Log P: 4.8202453
• Molar Refractivity: 125.6845 cm^3
• Polarizability: 45.79269 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: 4.49
• LOG S: -5.79
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5