N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase ID: 542214
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc3c(C(=O)OC3)cc1)C2)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C18H20N4O3/c1-10(2)16-14-8-22(6-5-15(14)20-21-16)18(24)19-12-3-4-13-11(7-12)9-25-17(13)23/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: XTBJJXWKJPZTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-(1-oxo-3H-2-benzofuran-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• Synonyms: 3-isopropyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.547608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0137184
• LogD (pH = 7.4): 2.0141954
• Log P: 2.0142045
• Molar Refractivity: 95.3614 cm^3
• Polarizability: 34.858395 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.35
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2