N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 551334
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H24N4O/c1-12-6-7-19-17(10-12)18(11-13(2)21-19)20(25)24(5)9-8-16-14(3)22-23-15(16)4/h6-7,10-11H,8-9H2,1-5H3,(H,22,23)
• InChIKey: PTFCEOSKZAUCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethylquinoline-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7133212
• LogD (pH = 7.4): 2.7218254
• Log P: 2.7219343
• Molar Refractivity: 101.28 cm^3
• Polarizability: 38.768135 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4