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

• ChemBase ID: 826390
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(C(=O)N(CC)C)c2c(nc(c3cn(nc3)CCCC)c1)ccc(c2)C
• Canonical SMILES: CCCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(CC)C)C
• InChI: InChI=1S/C21H26N4O/c1-5-7-10-25-14-16(13-22-25)20-12-18(21(26)24(4)6-2)17-11-15(3)8-9-19(17)23-20/h8-9,11-14H,5-7,10H2,1-4H3
• InChIKey: PKNNDSLSEDGEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0838766
• LogD (pH = 7.4): 4.083956
• Log P: 4.083957
• Molar Refractivity: 116.1821 cm^3
• Polarizability: 42.180923 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -5.09
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6