4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-1-(1H-indazol-6-yl)piperazin-2-one

• ChemBase ID: 344736
• Molecular Formular: C18H16N6O2S
• Molecular Mass: 380.42364
• Monoisotopic Mass: 380.10554478
• SMILES: c12nc(CC(=O)N3CC(=O)N(c4cc5[nH]ncc5cc4)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)[nH]nc2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H16N6O2S/c25-16(7-13-10-23-5-6-27-18(23)20-13)22-3-4-24(17(26)11-22)14-2-1-12-9-19-21-15(12)8-14/h1-2,5-6,8-10H,3-4,7,11H2,(H,19,21)
• InChIKey: PVPYQHYTZSNNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-1-(1H-indazol-6-yl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-1-(1H-indazol-6-yl)piperazin-2-one
• Synonyms: 4-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-(1H-indazol-6-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.856307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37172362
• LogD (pH = 7.4): 0.38496056
• Log P: 0.38514706
• Molar Refractivity: 111.5875 cm^3
• Polarizability: 38.626675 Å^3
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -4.68
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 3