6-(2-chlorophenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 534847
• Molecular Formular: C19H16ClN5OS
• Molecular Mass: 397.88124
• Monoisotopic Mass: 397.07640884
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1Cl)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H16ClN5OS/c20-13-6-2-1-4-11(13)16-9-25-17(10-27-19(25)22-16)18(26)21-8-15-12-5-3-7-14(12)23-24-15/h1-2,4,6,9-10H,3,5,7-8H2,(H,21,26)(H,23,24)
• InChIKey: AKIGTCYSQKGFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-chlorophenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-chlorophenyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.710683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3050635
• LogD (pH = 7.4): 3.3065774
• Log P: 3.3065968
• Molar Refractivity: 117.6245 cm^3
• Polarizability: 40.54315 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.17
• LOG S: -6.58
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4