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

• ChemBase ID: 826068
• Molecular Formular: C15H12N4S
• Molecular Mass: 280.34758
• Monoisotopic Mass: 280.0782674
• SMILES: c12c(nc([nH]2)c2cscc2)n(nc1c1ccccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1cscc1)c1ccccc1
• InChI: InChI=1S/C15H12N4S/c1-19-15-13(12(18-19)10-5-3-2-4-6-10)16-14(17-15)11-7-8-20-9-11/h2-9H,1H3,(H,16,17)
• InChIKey: RBKFLDHHQNRAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.651792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5175653
• LogD (pH = 7.4): 3.515726
• Log P: 3.5366647
• Molar Refractivity: 101.0456 cm^3
• Polarizability: 32.46202 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: 4.29
• LOG S: -4.91
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3