2-(3,4-dichlorophenyl)-4-(1-ethyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase ID: 688445
• Molecular Formular: C16H17Cl2N3O2
• Molecular Mass: 354.23108
• Monoisotopic Mass: 353.06978216
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O2/c1-2-21-9-12(8-19-21)16(22)20-5-6-23-15(10-20)11-3-4-13(17)14(18)7-11/h3-4,7-9,15H,2,5-6,10H2,1H3
• InChIKey: ZYLUGCZBCTWFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-(1-ethyl-1H-pyrazole-4-carbonyl)morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-(1-ethylpyrazole-4-carbonyl)morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8297224
• LogD (pH = 7.4): 2.8297353
• Log P: 2.8297353
• Molar Refractivity: 101.5487 cm^3
• Polarizability: 34.344833 Å^3
• Polar Surface Area: 47.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.41
• Polar Surface Area: 47.36 Å^2