4-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}morpholine

• ChemBase ID: 680422
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c1-24-17-5-3-2-4-16(17)22-11-14(10-19-22)18(23)21-12-15(13-21)20-6-8-25-9-7-20/h2-5,10-11,15H,6-9,12-13H2,1H3
• InChIKey: KWMSYGRZMGYFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}morpholine
• IUPAC Traditional name: 4-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]azetidin-3-yl}morpholine
• Synonyms: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-azetidinyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6910985
• LogD (pH = 7.4): 0.88465065
• Log P: 0.88777167
• Molar Refractivity: 94.5495 cm^3
• Polarizability: 36.424965 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -3.26
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4