2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N,N-dimethylquinoline-4-carboxamide

• ChemBase ID: 524700
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(cn(nc1)C(C)(C)C)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H26N4O/c1-7-14-8-9-18-16(10-14)17(20(26)24(5)6)11-19(23-18)15-12-22-25(13-15)21(2,3)4/h8-13H,7H2,1-6H3
• InChIKey: RMWBABUYAXHTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N,N-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: 2-(1-tert-butylpyrazol-4-yl)-6-ethyl-N,N-dimethylquinoline-4-carboxamide
• Synonyms: 2-(1-tert-butyl-1H-pyrazol-4-yl)-6-ethyl-N,N-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.180008 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9017031
• LogD (pH = 7.4): 3.9017775
• Log P: 3.9017785
• Molar Refractivity: 115.9665 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -4.79