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

• ChemBase ID: 651215
• Molecular Formular: C17H14N4
• Molecular Mass: 274.31986
• Monoisotopic Mass: 274.12184647
• SMILES: c12nc([nH]c1cnn2C)c1c2c3c(cc1)CCc3ccc2
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C17H14N4/c1-21-17-14(9-18-21)19-16(20-17)13-8-7-11-6-5-10-3-2-4-12(13)15(10)11/h2-4,7-9H,5-6H2,1H3,(H,19,20)
• InChIKey: LHMSMCRJOXQQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.257951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2483292
• LogD (pH = 7.4): 3.2701395
• Log P: 3.2757409
• Molar Refractivity: 103.906 cm^3
• Polarizability: 33.204987 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: 4.15
• LOG S: -5.85
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1