methyl 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-oxopentanoate

• ChemBase ID: 427359
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCC(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-25-18(24)4-2-3-17(23)22-8-7-14-13(10-22)19(21-20-14)12-5-6-15-16(9-12)27-11-26-15/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: TVZRSDQBYRLARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-oxopentanoate
• Synonyms: methyl 5-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2484511
• LogD (pH = 7.4): 1.2485424
• Log P: 1.2485437
• Molar Refractivity: 96.6513 cm^3
• Polarizability: 38.385605 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -3.73
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 5