N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 332670
• Molecular Formular: C9H9N7OS
• Molecular Mass: 263.27906
• Monoisotopic Mass: 263.05892894
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C9H9N7OS/c10-8-13-6(14-15-8)3-11-7(17)5-4-16-1-2-18-9(16)12-5/h1-2,4H,3H2,(H,11,17)(H3,10,13,14,15)
• InChIKey: CCNWZCJYNAZRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367632
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.032328267
• LogD (pH = 7.4): 0.0052355565
• Log P: 0.04856163
• Molar Refractivity: 78.274 cm^3
• Polarizability: 23.507977 Å^3
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.27
• LOG S: -2.66
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 3