ethyl 1-(3-phenylpropyl)-5-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 631631
• Molecular Formular: C23H24F3N5O3
• Molecular Mass: 475.4635696
• Monoisotopic Mass: 475.18312431
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(n[nH]1)C(F)(F)F)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F)CCCc1ccccc1
• InChI: InChI=1S/C23H24F3N5O3/c1-2-34-22(33)20-16-14-30(21(32)17-13-19(28-27-17)23(24,25)26)12-10-18(16)31(29-20)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,27,28)
• InChIKey: SXDWQOAOYORAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-phenylpropyl)-5-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(3-phenylpropyl)-5-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3338995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.645861
• LogD (pH = 7.4): 3.5998812
• Log P: 3.6464818
• Molar Refractivity: 131.2804 cm^3
• Polarizability: 43.604008 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.1
• LOG S: -7.95
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 6