2-(4-chlorophenyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase ID: 512712
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-3-8-22-13(2)16(11-20-22)18(23)21-9-10-24-17(12-21)14-4-6-15(19)7-5-14/h4-7,11,17H,3,8-10,12H2,1-2H3
• InChIKey: YGNYFVNKVUZXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholine
• Synonyms: 2-(4-chlorophenyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9477305
• LogD (pH = 7.4): 2.947774
• Log P: 2.9477744
• Molar Refractivity: 106.4176 cm^3
• Polarizability: 35.987854 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.82
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4