4-(1-propyl-1H-imidazol-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 855145
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c12c(NC(=O)CC2c2n(ccn2)CCC)[nH]nc1c1sccc1
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1c(n[nH]2)c1cccs1
• InChI: InChI=1S/C16H17N5OS/c1-2-6-21-7-5-17-16(21)10-9-12(22)18-15-13(10)14(19-20-15)11-4-3-8-23-11/h3-5,7-8,10H,2,6,9H2,1H3,(H2,18,19,20,22)
• InChIKey: QDPIPFNIMVRYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-propyl-1H-imidazol-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(1-propylimidazol-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(1-propyl-1H-imidazol-2-yl)-3-(2-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.819675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6271212
• LogD (pH = 7.4): 2.2077367
• Log P: 2.2472548
• Molar Refractivity: 89.9997 cm^3
• Polarizability: 34.600197 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.85
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4