N-[(1-benzyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 509139
• Molecular Formular: C17H15N5OS
• Molecular Mass: 337.3989
• Monoisotopic Mass: 337.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H15N5OS/c23-16(15-12-21-6-7-24-17(21)20-15)18-8-14-9-19-22(11-14)10-13-4-2-1-3-5-13/h1-7,9,11-12H,8,10H2,(H,18,23)
• InChIKey: BBZXTXSFHYFFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1301236
• LogD (pH = 7.4): 2.1302223
• Log P: 2.1302238
• Molar Refractivity: 115.2441 cm^3
• Polarizability: 34.430653 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: 2.98
• LOG S: -4.21
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5