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

• ChemBase ID: 420553
• Molecular Formular: C14H13Cl2N3O3
• Molecular Mass: 342.17732
• Monoisotopic Mass: 341.03339665
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H13Cl2N3O3/c15-9-2-1-8(5-10(9)16)12-7-19(3-4-22-12)14(21)11-6-13(20)18-17-11/h1-2,5-6,12H,3-4,7H2,(H2,17,18,20)
• InChIKey: SZZCCTJEPQJWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9205236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6426848
• LogD (pH = 7.4): 0.032580264
• Log P: 1.2350357
• Molar Refractivity: 93.5294 cm^3
• Polarizability: 31.529942 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.8
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 2