2-(2-methoxyphenyl)-5-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-thiazole

• ChemBase ID: 689797
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c12nc(c3sc(nc3)c3c(OC)cccc3)[nH]c1cnn2CCC
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1cnc(s1)c1ccccc1OC
• InChI: InChI=1S/C17H17N5OS/c1-3-8-22-16-12(9-19-22)20-15(21-16)14-10-18-17(24-14)11-6-4-5-7-13(11)23-2/h4-7,9-10H,3,8H2,1-2H3,(H,20,21)
• InChIKey: FPRKWTPYFJAIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-5-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-thiazole
• IUPAC Traditional name: 2-(2-methoxyphenyl)-5-{1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-thiazole
• Synonyms: 5-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1-propyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.266911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1201146
• LogD (pH = 7.4): 3.0768657
• Log P: 3.1250753
• Molar Refractivity: 125.0055 cm^3
• Polarizability: 37.094593 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -4.86
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5