6-(2-chlorophenyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 540483
• Molecular Formular: C19H18ClN5OS
• Molecular Mass: 399.89712
• Monoisotopic Mass: 399.0920589
• SMILES: n12c(C(=O)NC(CCn3nccc3)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccccc1Cl)CCn1cccn1
• InChI: InChI=1S/C19H18ClN5OS/c1-13(7-10-24-9-4-8-21-24)22-18(26)17-12-27-19-23-16(11-25(17)19)14-5-2-3-6-15(14)20/h2-6,8-9,11-13H,7,10H2,1H3,(H,22,26)
• InChIKey: ZTGZIMXYRCFPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-chlorophenyl)-N-[4-(pyrazol-1-yl)butan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-chlorophenyl)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1292446
• LogD (pH = 7.4): 3.1307845
• Log P: 3.1308043
• Molar Refractivity: 129.2106 cm^3
• Polarizability: 41.42188 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: 4.02
• LOG S: -6.5
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 6