1-(propan-2-yl)-5-(thiophen-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 317892
• Molecular Formular: C11H12N4S
• Molecular Mass: 232.30478
• Monoisotopic Mass: 232.0782674
• SMILES: c12nc([nH]c1cnn2C(C)C)c1cscc1
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1cscc1)C
• InChI: InChI=1S/C11H12N4S/c1-7(2)15-11-9(5-12-15)13-10(14-11)8-3-4-16-6-8/h3-7H,1-2H3,(H,13,14)
• InChIKey: AWGYWOKOLGVDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-5-(thiophen-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-isopropyl-5-(thiophen-3-yl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-isopropyl-5-(3-thienyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1360655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2562695
• LogD (pH = 7.4): 2.269779
• Log P: 2.276972
• Molar Refractivity: 85.4488 cm^3
• Polarizability: 25.153837 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -3.48
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2