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

• ChemBase ID: 340278
• Molecular Formular: C15H12N4
• Molecular Mass: 248.28258
• Monoisotopic Mass: 248.1061964
• SMILES: c12nc([nH]c1cnn2C)c1cc2c(cc1)cccc2
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H12N4/c1-19-15-13(9-16-19)17-14(18-15)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,17,18)
• InChIKey: NUMVLWKXLXHYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6816683
• LogD (pH = 7.4): 2.7075708
• Log P: 2.7126238
• Molar Refractivity: 95.6258 cm^3
• Polarizability: 30.422028 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -5.28
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1