3-(2-fluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 856965
• Molecular Formular: C19H18FN3O
• Molecular Mass: 323.3641232
• Monoisotopic Mass: 323.14339043
• SMILES: c12c(n[nH]c1CCN(C2)C/C=C/c1occc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(C/C=C/c1ccco1)CC2
• InChI: InChI=1S/C19H18FN3O/c20-17-8-2-1-7-15(17)19-16-13-23(11-9-18(16)21-22-19)10-3-5-14-6-4-12-24-14/h1-8,12H,9-11,13H2,(H,21,22)/b5-3+
• InChIKey: OSMQMBVCYFYIKT-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2-fluorophenyl)-5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-[(2E)-3-(2-furyl)-2-propen-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0696945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.389333
• LogD (pH = 7.4): 3.078987
• Log P: 3.5204277
• Molar Refractivity: 93.8883 cm^3
• Polarizability: 35.798313 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.96
• LOG S: -4.45
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4