(2E)-1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(furan-2-yl)-2-phenylprop-2-en-1-one

• ChemBase ID: 342339
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12CN(C(=O)/C(=C/c3occc3)/c3ccccc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)/C(=C/c1ccco1)/c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-2-19-18-14-24(11-10-20(18)23-22-19)21(25)17(13-16-9-6-12-26-16)15-7-4-3-5-8-15/h3-9,12-13H,2,10-11,14H2,1H3,(H,22,23)/b17-13+
• InChIKey: ZIMYMELTRSOARW-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(furan-2-yl)-2-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(furan-2-yl)-2-phenylprop-2-en-1-one
• Synonyms: 3-ethyl-5-[(2E)-3-(2-furyl)-2-phenylprop-2-enoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0959582
• LogD (pH = 7.4): 3.0965736
• Log P: 3.0965815
• Molar Refractivity: 102.3344 cm^3
• Polarizability: 38.213272 Å^3
• Polar Surface Area: 62.13 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: 2.94
• LOG S: -4.25
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4