4-({5-[5-(oxolan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase ID: 746648
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C18H17N5OS/c1-2-14(24-9-1)15-3-4-16(25-15)17-21-13-10-20-23(18(13)22-17)11-12-5-7-19-8-6-12/h3-8,10,14H,1-2,9,11H2,(H,21,22)
• InChIKey: OESJPIIPOUNBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[5-(oxolan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-({5-[5-(oxolan-2-yl)thiophen-2-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• Synonyms: 1-(4-pyridinylmethyl)-5-[5-(tetrahydro-2-furanyl)-2-thienyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.537406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.318591
• LogD (pH = 7.4): 2.4516172
• Log P: 2.4808767
• Molar Refractivity: 117.0836 cm^3
• Polarizability: 37.50563 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -2.7
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4