4-{[5-(1-benzofuran-5-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine

• ChemBase ID: 846747
• Molecular Formular: C18H13N5O
• Molecular Mass: 315.32872
• Monoisotopic Mass: 315.11201006
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1cc2c(occ2)cc1
• Canonical SMILES: n1ccc(cc1)Cn1ncc2c1nc([nH]2)c1ccc2c(c1)cco2
• InChI: InChI=1S/C18H13N5O/c1-2-16-13(5-8-24-16)9-14(1)17-21-15-10-20-23(18(15)22-17)11-12-3-6-19-7-4-12/h1-10H,11H2,(H,21,22)
• InChIKey: XZSCYYIDBBYBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(1-benzofuran-5-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[5-(1-benzofuran-5-yl)-4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• Synonyms: 5-(1-benzofuran-5-yl)-1-(4-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2079265
• LogD (pH = 7.4): 2.3812685
• Log P: 2.3890712
• Molar Refractivity: 110.4724 cm^3
• Polarizability: 35.910526 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.17
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 3