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

• ChemBase ID: 594771
• Molecular Formular: C17H15ClN6OS
• Molecular Mass: 386.8586
• Monoisotopic Mass: 386.07165781
• SMILES: n12c(C(=O)NC(Cn3ncnc3)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)Cn1cncn1
• InChI: InChI=1S/C17H15ClN6OS/c1-11(6-23-10-19-9-20-23)21-16(25)15-8-26-17-22-14(7-24(15)17)12-3-2-4-13(18)5-12/h2-5,7-11H,6H2,1H3,(H,21,25)
• InChIKey: MEAZRNDLWJPGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.382473
• LogD (pH = 7.4): 2.3843017
• Log P: 2.3843248
• Molar Refractivity: 123.5193 cm^3
• Polarizability: 38.712578 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.5
• LOG S: -5.5
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5