6-(2-methoxyphenyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 607642
• Molecular Formular: C22H18N6O2S
• Molecular Mass: 430.48232
• Monoisotopic Mass: 430.12119485
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H18N6O2S/c1-30-20-5-3-2-4-17(20)18-11-27-19(12-31-22(27)26-18)21(29)24-10-15-6-8-16(9-7-15)28-14-23-13-25-28/h2-9,11-14H,10H2,1H3,(H,24,29)
• InChIKey: OGUUEXAMRKASHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-methoxyphenyl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-methoxyphenyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7853296
• LogD (pH = 7.4): 2.7867267
• Log P: 2.7867446
• Molar Refractivity: 130.7408 cm^3
• Polarizability: 45.909157 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.6
• LOG S: -6.48
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5