6-(2-methylphenyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 595545
• Molecular Formular: C23H19N5OS
• Molecular Mass: 413.49486
• Monoisotopic Mass: 413.13103125
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1n[nH]c(c1)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1cn2c(n1)scc2C(=O)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C23H19N5OS/c1-15-7-5-6-10-18(15)20-13-28-21(14-30-23(28)25-20)22(29)24-12-17-11-19(27-26-17)16-8-3-2-4-9-16/h2-11,13-14H,12H2,1H3,(H,24,29)(H,26,27)
• InChIKey: JVRJDAPHHPBEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.516824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.009772
• LogD (pH = 7.4): 4.011368
• Log P: 4.0114207
• Molar Refractivity: 129.9619 cm^3
• Polarizability: 46.72926 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.99
• LOG S: -7.38
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5