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

• ChemBase ID: 844506
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CC)c1)cc(cc2C)C)N(C(C)C)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(C)cc(c2c(c1)C(=O)N(C(C)C)CC)C
• InChI: InChI=1S/C22H28N4O/c1-7-25-13-17(12-23-25)19-11-18(22(27)26(8-2)14(3)4)21-16(6)9-15(5)10-20(21)24-19/h9-14H,7-8H2,1-6H3
• InChIKey: RTBSGHQOJCIQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4033837
• LogD (pH = 7.4): 4.4036665
• Log P: 4.4036703
• Molar Refractivity: 121.2657 cm^3
• Polarizability: 43.94616 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: 4.18
• LOG S: -5.43
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5