1-(3-ethylphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 337013
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c1(c2n(c3cc(ccc3)CC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCc1cccc(c1)n1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H19N5/c1-2-13-4-3-5-14(10-13)21-8-7-19-17(21)16-11-15-12-18-6-9-22(15)20-16/h3-5,7-8,10-11,18H,2,6,9,12H2,1H3
• InChIKey: GQJYOMWNXHDRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethylphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(3-ethylphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-[1-(3-ethylphenyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50725573
• LogD (pH = 7.4): 2.2727835
• Log P: 2.839706
• Molar Refractivity: 118.4381 cm^3
• Polarizability: 34.375546 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -2.31
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3