4-(2-phenylmorpholine-4-carbonyl)-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 726991
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c1(C(=O)N2CC(OCC2)c2ccccc2)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1c[nH]nc1)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c28-23(27-10-11-29-22(15-27)16-6-2-1-3-7-16)19-12-21(17-13-24-25-14-17)26-20-9-5-4-8-18(19)20/h1-9,12-14,22H,10-11,15H2,(H,24,25)
• InChIKey: NLDQQWXFCJGUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylmorpholine-4-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(2-phenylmorpholine-4-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 4-[(2-phenyl-4-morpholinyl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3318067
• LogD (pH = 7.4): 3.331885
• Log P: 3.3318923
• Molar Refractivity: 110.66 cm^3
• Polarizability: 44.50399 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.55
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3