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

• ChemBase ID: 316135
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(=O)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-24-17(23)5-4-16(22)21-7-6-13-12(9-21)18(20-19-13)11-2-3-14-15(8-11)26-10-25-14/h2-3,8H,4-7,9-10H2,1H3,(H,19,20)
• InChIKey: OUIKOJGLQGBQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80388254
• LogD (pH = 7.4): 0.8039738
• Log P: 0.80397505
• Molar Refractivity: 92.0503 cm^3
• Polarizability: 36.55058 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -3.35
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 4