1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 621689
• Molecular Formular: C13H13N7O2S
• Molecular Mass: 331.35302
• Monoisotopic Mass: 331.08514369
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C13H13N7O2S/c21-11(9-7-20-5-6-23-13(20)16-9)18-1-3-19(4-2-18)12(22)10-14-8-15-17-10/h5-8H,1-4H2,(H,14,15,17)
• InChIKey: IMCCNHYANGBQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 6-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28144145
• LogD (pH = 7.4): -0.33981207
• Log P: -0.28060994
• Molar Refractivity: 95.5264 cm^3
• Polarizability: 30.045897 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.09
• LOG S: -2.0
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 2