5-{imidazo[2,1-b][1,3]thiazol-6-yl}-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 764469
• Molecular Formular: C15H13N5S
• Molecular Mass: 295.36222
• Monoisotopic Mass: 295.08916644
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)nc2n(c1)ccs2
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H13N5S/c1-2-4-11(5-3-1)6-7-13-17-14(19-18-13)12-10-20-8-9-21-15(20)16-12/h1-5,8-10H,6-7H2,(H,17,18,19)
• InChIKey: FSUWMDAHXSFISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{imidazo[2,1-b][1,3]thiazol-6-yl}-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{imidazo[2,1-b][1,3]thiazol-6-yl}-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 6-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.243681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7203226
• LogD (pH = 7.4): 3.6652424
• Log P: 3.7216725
• Molar Refractivity: 105.0508 cm^3
• Polarizability: 31.30036 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.22
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4