6-(3-fluorophenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 590076
• Molecular Formular: C18H17FN6OS
• Molecular Mass: 384.4305832
• Monoisotopic Mass: 384.11685841
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN6OS/c1-2-6-24-11-21-23-16(24)8-20-17(26)15-10-27-18-22-14(9-25(15)18)12-4-3-5-13(19)7-12/h3-5,7,9-11H,2,6,8H2,1H3,(H,20,26)
• InChIKey: YTMYKMUQSCLCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(3-fluorophenyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7833571
• LogD (pH = 7.4): 1.7850485
• Log P: 1.7850702
• Molar Refractivity: 113.6255 cm^3
• Polarizability: 38.283855 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.68
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6