1-benzyl-5-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole

• ChemBase ID: 583964
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c12nc(c3n(cnc3)Cc3ccccc3)[nH]c2cnn1C(C1CC1)C
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1cncn1Cc1ccccc1)C1CC1
• InChI: InChI=1S/C19H20N6/c1-13(15-7-8-15)25-19-16(9-21-25)22-18(23-19)17-10-20-12-24(17)11-14-5-3-2-4-6-14/h2-6,9-10,12-13,15H,7-8,11H2,1H3,(H,22,23)
• InChIKey: WWLUGJOJDYODGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole
• IUPAC Traditional name: 1-benzyl-5-[1-(1-cyclopropylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]imidazole
• Synonyms: 5-(1-benzyl-1H-imidazol-5-yl)-1-(1-cyclopropylethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.716247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.43174
• LogD (pH = 7.4): 2.6468208
• Log P: 2.6699798
• Molar Refractivity: 117.878 cm^3
• Polarizability: 37.63321 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.76
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5