2-(3,4-dichlorophenyl)-4-(3-ethyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase ID: 644027
• Molecular Formular: C16H17Cl2N3O2
• Molecular Mass: 354.23108
• Monoisotopic Mass: 353.06978216
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O2/c1-2-11-8-14(20-19-11)16(22)21-5-6-23-15(9-21)10-3-4-12(17)13(18)7-10/h3-4,7-8,15H,2,5-6,9H2,1H3,(H,19,20)
• InChIKey: PJPJNYGAPZKCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-(3-ethyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-(5-ethyl-2H-pyrazole-3-carbonyl)morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.780197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1010084
• LogD (pH = 7.4): 3.0993953
• Log P: 3.1011584
• Molar Refractivity: 90.68 cm^3
• Polarizability: 34.346703 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.4
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3