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

• ChemBase ID: 638213
• Molecular Formular: C18H13N7S
• Molecular Mass: 359.40772
• Monoisotopic Mass: 359.09531445
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1ccc(c2nnsc2)cc1
• Canonical SMILES: c1ccc(cn1)Cn1ncc2c1nc([nH]2)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C18H13N7S/c1-2-12(8-19-7-1)10-25-18-15(9-20-25)21-17(22-18)14-5-3-13(4-6-14)16-11-26-24-23-16/h1-9,11H,10H2,(H,21,22)
• InChIKey: XNNXEDAXOWJNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.259508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6883223
• LogD (pH = 7.4): 2.8440683
• Log P: 2.851761
• Molar Refractivity: 120.6935 cm^3
• Polarizability: 39.390373 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -2.71
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4