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

• ChemBase ID: 387469
• Molecular Formular: C17H15N5OS
• Molecular Mass: 337.3989
• Monoisotopic Mass: 337.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n(ccn1)Cc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C17H15N5OS/c23-16(14-12-22-8-9-24-17(22)20-14)19-10-15-18-6-7-21(15)11-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,19,23)
• InChIKey: HIPWXJBJRDMHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.66

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.162491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.365815
• LogD (pH = 7.4): 1.8653511
• Log P: 1.8807361
• Molar Refractivity: 103.5192 cm^3
• Polarizability: 34.439117 Å^3
• Polar Surface Area: 64.22 Å^2