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

• ChemBase ID: 600388
• Molecular Formular: C20H20FN5OS
• Molecular Mass: 397.4691032
• Monoisotopic Mass: 397.13725951
• SMILES: n12c(C(=O)N(Cc3c(n(nc3C)C)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H20FN5OS/c1-12-16(13(2)25(4)23-12)9-24(3)19(27)18-11-28-20-22-17(10-26(18)20)14-6-5-7-15(21)8-14/h5-8,10-11H,9H2,1-4H3
• InChIKey: KJRMTWJKCQXWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(3-fluorophenyl)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.666647
• LogD (pH = 7.4): 2.6702406
• Log P: 2.6702867
• Molar Refractivity: 130.4995 cm^3
• Polarizability: 40.807728 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -6.02
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 4