4-(3-{3-[3-(furan-3-yl)phenyl]-1H-pyrazol-1-yl}propyl)morpholine

• ChemBase ID: 741369
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1c(ccn1CCCN1CCOCC1)c1cc(c2cocc2)ccc1
• Canonical SMILES: O1CCN(CC1)CCCn1ccc(n1)c1cccc(c1)c1cocc1
• InChI: InChI=1S/C20H23N3O2/c1-3-17(19-6-12-25-16-19)15-18(4-1)20-5-9-23(21-20)8-2-7-22-10-13-24-14-11-22/h1,3-6,9,12,15-16H,2,7-8,10-11,13-14H2
• InChIKey: IOBYMDBTOSGULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{3-[3-(furan-3-yl)phenyl]-1H-pyrazol-1-yl}propyl)morpholine
• IUPAC Traditional name: 4-(3-{3-[3-(furan-3-yl)phenyl]pyrazol-1-yl}propyl)morpholine
• Synonyms: 4-(3-{3-[3-(3-furyl)phenyl]-1H-pyrazol-1-yl}propyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0477008
• LogD (pH = 7.4): 2.7023928
• Log P: 3.0817564
• Molar Refractivity: 109.3342 cm^3
• Polarizability: 40.252644 Å^3
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -3.91
• Polar Surface Area: 43.43 Å^2
• Rotatable Bonds: 6