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

• ChemBase ID: 765213
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C15H15N3O2/c19-15(11-1-2-14-10(7-11)4-6-20-14)18-5-3-13-12(9-18)8-16-17-13/h1-2,7-8H,3-6,9H2,(H,16,17)
• InChIKey: CMJOHYGZTPYSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91321075
• LogD (pH = 7.4): 0.9132985
• Log P: 0.91330075
• Molar Refractivity: 76.3001 cm^3
• Polarizability: 27.919405 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: 1.3
• LOG S: -3.29
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1