3-(furan-2-yl)-5-[(6-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 652033
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(n[nH]c1CCN(C2)CC1=Cc2c(OC1)ccc(c2)OC)c1occc1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c1-25-16-4-5-19-15(10-16)9-14(13-27-19)11-24-7-6-18-17(12-24)21(23-22-18)20-3-2-8-26-20/h2-5,8-10H,6-7,11-13H2,1H3,(H,22,23)
• InChIKey: HUDWKIFUOMULGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-5-[(6-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(furan-2-yl)-5-[(6-methoxy-2H-chromen-3-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(2-furyl)-5-[(6-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.826573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6824998
• LogD (pH = 7.4): 2.2597542
• Log P: 2.5435505
• Molar Refractivity: 104.3937 cm^3
• Polarizability: 40.4621 Å^3
• Polar Surface Area: 63.52 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: 3.56
• LOG S: -3.88
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 4