4-(2-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}ethyl)morpholine

• ChemBase ID: 698553
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(c(nc(s1)C)C)c1cc(c2nn(cc2)CCN2CCOCC2)ccc1
• Canonical SMILES: Cc1nc(c(s1)c1cccc(c1)c1ccn(n1)CCN1CCOCC1)C
• InChI: InChI=1S/C20H24N4OS/c1-15-20(26-16(2)21-15)18-5-3-4-17(14-18)19-6-7-24(22-19)9-8-23-10-12-25-13-11-23/h3-7,14H,8-13H2,1-2H3
• InChIKey: WNPUIUUQABAJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{3-[3-(dimethyl-1,3-thiazol-5-yl)phenyl]pyrazol-1-yl}ethyl)morpholine
• Synonyms: 4-(2-{3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-1-yl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2564733
• LogD (pH = 7.4): 2.6389203
• Log P: 2.7914848
• Molar Refractivity: 115.9801 cm^3
• Polarizability: 42.812466 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -3.91
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5