2-{3-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxymethyl}pyridine

• ChemBase ID: 651567
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1cc(OCc2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)COc1cccc(c1)c1[nH]c2c(n1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C21H17N5O2/c1-2-9-22-16(6-1)14-28-17-7-3-5-15(11-17)20-24-19-12-23-26(21(19)25-20)13-18-8-4-10-27-18/h1-12H,13-14H2,(H,24,25)
• InChIKey: QSRJGTIGYKWQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxymethyl}pyridine
• IUPAC Traditional name: 2-{3-[1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxymethyl}pyridine
• Synonyms: 1-(2-furylmethyl)-5-[3-(2-pyridinylmethoxy)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.252826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9057317
• LogD (pH = 7.4): 2.9327393
• Log P: 2.9384682
• Molar Refractivity: 124.5758 cm^3
• Polarizability: 40.481277 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -3.8
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 6