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

• ChemBase ID: 719735
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)C)C(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-22-16-8-10-23(11-9-17(24)26-2)13-15(16)18(21-22)19(25)20-12-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,20,25)
• InChIKey: PNIVBRGWDQSUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(benzylcarbamoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC Traditional name: methyl 3-[3-(benzylcarbamoyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• Synonyms: methyl 3-{3-[(benzylamino)carbonyl]-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45065948
• LogD (pH = 7.4): 0.9548097
• Log P: 1.1192207
• Molar Refractivity: 110.5704 cm^3
• Polarizability: 37.56117 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -4.07
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6