2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 649204
• Molecular Formular: C17H15N5OS
• Molecular Mass: 337.3989
• Monoisotopic Mass: 337.09973113
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15N5OS/c23-16(10-14-12-21-7-8-24-17(21)20-14)18-11-13-3-1-4-15(9-13)22-6-2-5-19-22/h1-9,12H,10-11H2,(H,18,23)
• InChIKey: BBMOTLPTGTXHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.942499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.030285
• LogD (pH = 7.4): 2.0437007
• Log P: 2.0438745
• Molar Refractivity: 104.1412 cm^3
• Polarizability: 35.37209 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -1.86
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5