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

• ChemBase ID: 463050
• Molecular Formular: C22H21N5
• Molecular Mass: 355.43564
• Monoisotopic Mass: 355.1796957
• SMILES: c1(c2n(c3c(Cc4ccccc4)cccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(cc1)Cc1ccccc1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H21N5/c1-2-6-17(7-3-1)14-18-8-4-5-9-21(18)26-12-11-24-22(26)20-15-19-16-23-10-13-27(19)25-20/h1-9,11-12,15,23H,10,13-14,16H2
• InChIKey: SCDHMKYSYIQMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzylphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2-benzylphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-[1-(2-benzylphenyl)-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): 1.6412827
• LogD (pH = 7.4): 3.4065924
• Log P: 3.97351
• Molar Refractivity: 138.5331 cm^3
• Polarizability: 42.161728 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -3.6
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4