1-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase ID: 777871
• Molecular Formular: C16H18N6OS2
• Molecular Mass: 374.48372
• Monoisotopic Mass: 374.09835123
• SMILES: c1(nc(n(n1)CC(O)CC)Cc1nc2n(c1)ccs2)c1nc(sc1)C
• Canonical SMILES: CCC(Cn1nc(nc1Cc1cn2c(n1)scc2)c1csc(n1)C)O
• InChI: InChI=1S/C16H18N6OS2/c1-3-12(23)8-22-14(6-11-7-21-4-5-24-16(21)18-11)19-15(20-22)13-9-25-10(2)17-13/h4-5,7,9,12,23H,3,6,8H2,1-2H3
• InChIKey: LKOBPGSVPDCDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.71026
• LogD (pH = 7.4): 2.7278416
• Log P: 2.7280707
• Molar Refractivity: 130.3038 cm^3
• Polarizability: 37.062935 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.33
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 6