N-[2-(1H-pyrazol-1-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 658908
• Molecular Formular: C18H14F3N5OS
• Molecular Mass: 405.3968696
• Monoisotopic Mass: 405.08711575
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCCn1cccn1
• InChI: InChI=1S/C18H14F3N5OS/c19-18(20,21)13-4-1-3-12(9-13)14-10-26-15(11-28-17(26)24-14)16(27)22-6-8-25-7-2-5-23-25/h1-5,7,9-11H,6,8H2,(H,22,27)
• InChIKey: MZQOHTNVQCPKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-pyrazol-1-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[2-(pyrazol-1-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[2-(1H-pyrazol-1-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9263175
• LogD (pH = 7.4): 2.9280512
• Log P: 2.9280734
• Molar Refractivity: 121.0953 cm^3
• Polarizability: 36.95697 Å^3
• Polar Surface Area: 64.22 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: 3.88
• LOG S: -6.88
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5