4-{2-[4-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]ethyl}morpholine

• ChemBase ID: 459568
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(c2sc(cc2)C)cn(nc1)CCN1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C14H19N3OS/c1-12-2-3-14(19-12)13-10-15-17(11-13)5-4-16-6-8-18-9-7-16/h2-3,10-11H,4-9H2,1H3
• InChIKey: NDSBIAARIPYLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[4-(5-methylthiophen-2-yl)pyrazol-1-yl]ethyl}morpholine
• Synonyms: 4-{2-[4-(5-methyl-2-thienyl)-1H-pyrazol-1-yl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8019001
• LogD (pH = 7.4): 2.1373754
• Log P: 2.2714841
• Molar Refractivity: 89.1374 cm^3
• Polarizability: 30.963581 Å^3
• Polar Surface Area: 30.29 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: 2.17
• LOG S: -2.07
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4