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

• ChemBase ID: 326876
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c3cn(nc3)C(C)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N(C(C)C)C
• InChI: InChI=1S/C22H28N4O/c1-7-16-8-9-20-18(10-16)19(22(27)25(6)14(2)3)11-21(24-20)17-12-23-26(13-17)15(4)5/h8-15H,7H2,1-6H3
• InChIKey: BLDLQBLCAIXMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-methyl-N-(propan-2-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-N-isopropyl-2-(1-isopropylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
• Synonyms: 6-ethyl-N-isopropyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3945084
• LogD (pH = 7.4): 4.3945837
• Log P: 4.3945847
• Molar Refractivity: 120.4957 cm^3
• Polarizability: 44.026802 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: 3.99
• LOG S: -5.26
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5