5-(2,3-dihydro-1-benzofuran-2-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 591430
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C15H15N3O2/c19-15(14-7-10-3-1-2-4-13(10)20-14)18-6-5-12-11(9-18)8-16-17-12/h1-4,8,14H,5-7,9H2,(H,16,17)
• InChIKey: DHJZOFAGIDRHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1-benzofuran-2-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2,3-dihydro-1-benzofuran-2-carbonyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6394615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2841269
• LogD (pH = 7.4): 1.2841803
• Log P: 1.2841812
• Molar Refractivity: 74.3081 cm^3
• Polarizability: 28.208933 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.14
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1