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

• ChemBase ID: 523209
• Molecular Formular: C12H14N4S
• Molecular Mass: 246.33136
• Monoisotopic Mass: 246.09391747
• SMILES: c12c([nH]c(n1)c1sccc1)c(nn2CCC)C
• Canonical SMILES: CCCn1nc(c2c1nc([nH]2)c1cccs1)C
• InChI: InChI=1S/C12H14N4S/c1-3-6-16-12-10(8(2)15-16)13-11(14-12)9-5-4-7-17-9/h4-5,7H,3,6H2,1-2H3,(H,13,14)
• InChIKey: RCRCOHIXYGECAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.444318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.502992
• LogD (pH = 7.4): 2.4781322
• Log P: 2.5109956
• Molar Refractivity: 89.9296 cm^3
• Polarizability: 26.925638 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: -4.38
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3