1-benzyl-5-(thiophen-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 485259
• Molecular Formular: C15H12N4S
• Molecular Mass: 280.34758
• Monoisotopic Mass: 280.0782674
• SMILES: c12nc([nH]c1cnn2Cc1ccccc1)c1cscc1
• Canonical SMILES: c1ccc(cc1)Cn1ncc2c1nc([nH]2)c1cscc1
• InChI: InChI=1S/C15H12N4S/c1-2-4-11(5-3-1)9-19-15-13(8-16-19)17-14(18-15)12-6-7-20-10-12/h1-8,10H,9H2,(H,17,18)
• InChIKey: NSIXJQLDSOGQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(thiophen-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-benzyl-5-(thiophen-3-yl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-benzyl-5-(3-thienyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.132307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.207892
• LogD (pH = 7.4): 3.2208166
• Log P: 3.2280622
• Molar Refractivity: 100.894 cm^3
• Polarizability: 31.070614 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.96
• LOG S: -4.63
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3