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

• ChemBase ID: 351720
• Molecular Formular: C18H18N6O2S
• Molecular Mass: 382.43952
• Monoisotopic Mass: 382.12119485
• SMILES: n12c(C(=O)NC(Cn3ncnc3)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C18H18N6O2S/c1-12(7-23-11-19-10-20-23)21-17(25)15-9-27-18-22-14(8-24(15)18)13-5-3-4-6-16(13)26-2/h3-6,8-12H,7H2,1-2H3,(H,21,25)
• InChIKey: WFJFDTJDAQWTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-methoxyphenyl)-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: 15.081536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6210537
• LogD (pH = 7.4): 1.6225893
• Log P: 1.622609
• Molar Refractivity: 125.1777 cm^3
• Polarizability: 39.352077 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: 2.24
• LOG S: -4.75
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5