4-{2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]ethyl}morpholine

• ChemBase ID: 335742
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: c1(c2nccs2)cn(nc1)CCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCn1ncc(c1)c1nccs1
• InChI: InChI=1S/C12H16N4OS/c1-8-18-12(13-1)11-9-14-16(10-11)3-2-15-4-6-17-7-5-15/h1,8-10H,2-7H2
• InChIKey: AABPKNMOLUDIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[4-(1,3-thiazol-2-yl)pyrazol-1-yl]ethyl}morpholine
• Synonyms: 4-{2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5424455
• LogD (pH = 7.4): 0.7620725
• Log P: 0.88481295
• Molar Refractivity: 92.365 cm^3
• Polarizability: 27.669436 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -1.29
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4