3-{5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

• ChemBase ID: 713996
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: c12c(n[nH]c1CCN(C2)C/C=C/c1c(OC)cccc1)c1cc(C#N)ccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)C#N
• InChI: InChI=1S/C23H22N4O/c1-28-22-10-3-2-7-18(22)9-5-12-27-13-11-21-20(16-27)23(26-25-21)19-8-4-6-17(14-19)15-24/h2-10,14H,11-13,16H2,1H3,(H,25,26)/b9-5+
• InChIKey: GWUKKSUNYUYSFX-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• IUPAC Traditional name: 3-{5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• Synonyms: 3-{5-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8223556
• LogD (pH = 7.4): 3.531376
• Log P: 4.015904
• Molar Refractivity: 113.4658 cm^3
• Polarizability: 43.681232 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -4.43
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 5