2-[1-(2,3-dihydro-1H-inden-2-yl)-5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 677949
• Molecular Formular: C19H18N6OS
• Molecular Mass: 378.45082
• Monoisotopic Mass: 378.12628023
• SMILES: c1(n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2)Cc1nc2n(c1)ccs2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1cn2c(n1)scc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H18N6OS/c20-16(26)10-17-22-18(9-14-11-24-5-6-27-19(24)21-14)25(23-17)15-7-12-3-1-2-4-13(12)8-15/h1-6,11,15H,7-10H2,(H2,20,26)
• InChIKey: RQTUAPWWNNQMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.483835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6092093
• LogD (pH = 7.4): 2.6267364
• Log P: 2.6269646
• Molar Refractivity: 125.5186 cm^3
• Polarizability: 38.333393 Å^3
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.09
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 5