methyl 4-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate

• ChemBase ID: 745189
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12c(n[nH]c1CCN(C2)C(CCC(=O)OC)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)CCC(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-15(10-11-21(26)27-2)25-13-12-20-19(14-25)22(24-23-20)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,15H,10-14H2,1-2H3,(H,23,24)
• InChIKey: FYVHEKAAAZTKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate
• IUPAC Traditional name: methyl 4-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate
• Synonyms: methyl 4-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.311874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76267946
• LogD (pH = 7.4): 2.5295782
• Log P: 3.5386934
• Molar Refractivity: 107.5269 cm^3
• Polarizability: 43.716785 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -4.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5