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

• ChemBase ID: 708346
• Molecular Formular: C19H14N6S
• Molecular Mass: 358.41966
• Monoisotopic Mass: 358.10006548
• SMILES: c12nc(c3sc(nc3)c3ccccc3)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: c1ccc(cc1)c1ncc(s1)c1nc2c([nH]1)cnn2Cc1cccnc1
• InChI: InChI=1S/C19H14N6S/c1-2-6-14(7-3-1)19-21-11-16(26-19)17-23-15-10-22-25(18(15)24-17)12-13-5-4-8-20-9-13/h1-11H,12H2,(H,23,24)
• InChIKey: JEDWDSGUPILUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.274903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.767555
• LogD (pH = 7.4): 2.860666
• Log P: 2.910217
• Molar Refractivity: 131.7254 cm^3
• Polarizability: 39.58962 Å^3
• Polar Surface Area: 72.28 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: 3.48
• LOG S: -3.48
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4