N-methyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine-3-carboxamide

• ChemBase ID: 794695
• Molecular Formular: C19H17F3N4O2S
• Molecular Mass: 422.4240896
• Monoisotopic Mass: 422.10243146
• SMILES: n12c(C(=O)N3CC(C(=O)NC)CC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2S/c1-23-16(27)12-6-7-25(8-12)17(28)15-10-29-18-24-14(9-26(15)18)11-2-4-13(5-3-11)19(20,21)22/h2-5,9-10,12H,6-8H2,1H3,(H,23,27)
• InChIKey: KJCMTJQUCXGYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine-3-carboxamide
• Synonyms: N-methyl-1-({6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1217556
• LogD (pH = 7.4): 2.1233313
• Log P: 2.1233513
• Molar Refractivity: 113.3454 cm^3
• Polarizability: 38.43487 Å^3
• Polar Surface Area: 66.71 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: 2.12
• LOG S: -4.09
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3