6-ethyl-4-(2-ethylmorpholine-4-carbonyl)-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 511404
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2CC(OCC2)CC)c2c(nc(c3c[nH]nc3)c1)ccc(c2)CC
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1cc(nc2c1cc(CC)cc2)c1cn[nH]c1
• InChI: InChI=1S/C21H24N4O2/c1-3-14-5-6-19-17(9-14)18(10-20(24-19)15-11-22-23-12-15)21(26)25-7-8-27-16(4-2)13-25/h5-6,9-12,16H,3-4,7-8,13H2,1-2H3,(H,22,23)
• InChIKey: KXLBXDSABGVIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-(2-ethylmorpholine-4-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 6-ethyl-4-(2-ethylmorpholine-4-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 6-ethyl-4-[(2-ethylmorpholin-4-yl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.345605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4446447
• LogD (pH = 7.4): 3.4447336
• Log P: 3.4447396
• Molar Refractivity: 104.9622 cm^3
• Polarizability: 42.183056 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.85
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4