N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 697213
• Molecular Formular: C10H10N6OS
• Molecular Mass: 262.291
• Monoisotopic Mass: 262.06367997
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1[nH]nnc1)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)NC(=O)c1cnn[nH]1
• InChI: InChI=1S/C10H10N6OS/c1-6(12-9(17)7-4-11-15-14-7)8-5-16-2-3-18-10(16)13-8/h2-6H,1H3,(H,12,17)(H,11,14,15)
• InChIKey: HLFXUWUHZNYLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.154443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.007982022
• LogD (pH = 7.4): -1.0299007
• Log P: 0.085585624
• Molar Refractivity: 77.9937 cm^3
• Polarizability: 24.16312 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.28
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 3