3-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 486459
• Molecular Formular: C15H19ClN6OS
• Molecular Mass: 366.86896
• Monoisotopic Mass: 366.10295794
• SMILES: n1c2n(c(c1Cl)CN1CC(c3n(c(=O)[nH]n3)CC)CCC1)ccs2
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C15H19ClN6OS/c1-2-21-13(18-19-14(21)23)10-4-3-5-20(8-10)9-11-12(16)17-15-22(11)6-7-24-15/h6-7,10H,2-5,8-9H2,1H3,(H,19,23)
• InChIKey: HJXTUXSDBWXBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.507264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1222409
• LogD (pH = 7.4): 1.9210576
• Log P: 1.95186
• Molar Refractivity: 106.1938 cm^3
• Polarizability: 35.582317 Å^3
• Polar Surface Area: 65.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.22
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 4