4-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2,1,3-benzoxadiazole

• ChemBase ID: 334971
• Molecular Formular: C15H10N6O2
• Molecular Mass: 306.2789
• Monoisotopic Mass: 306.08652359
• SMILES: c12nc(c3c4c(non4)ccc3)[nH]c1cnn2Cc1occc1
• Canonical SMILES: c1coc(c1)Cn1ncc2c1nc([nH]2)c1cccc2c1non2
• InChI: InChI=1S/C15H10N6O2/c1-4-10(13-11(5-1)19-23-20-13)14-17-12-7-16-21(15(12)18-14)8-9-3-2-6-22-9/h1-7H,8H2,(H,17,18)
• InChIKey: OUDVMYKKQAIUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-[1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-2,1,3-benzoxadiazole
• Synonyms: 4-[1-(2-furylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.794307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8463706
• LogD (pH = 7.4): 1.8427123
• Log P: 1.8578897
• Molar Refractivity: 102.2559 cm^3
• Polarizability: 31.93098 Å^3
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.08
• LOG S: -5.17
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 3