5-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 542015
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-21-14-20(23-24-21)22(27)25-11-12-28-18(15-25)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,14,18-19H,11-13,15H2,(H2,23,24,26)
• InChIKey: VFMUISOXZZEBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one
• Synonyms: 5-{[2-(2,2-diphenylethyl)-4-morpholinyl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9211016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5889971
• LogD (pH = 7.4): 0.97856337
• Log P: 2.1809993
• Molar Refractivity: 117.9194 cm^3
• Polarizability: 40.80636 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.86
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 5