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

• ChemBase ID: 512086
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(=O)N)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N4O4/c18-15(22)3-4-16(23)21-6-5-12-11(8-21)17(20-19-12)10-1-2-13-14(7-10)25-9-24-13/h1-2,7H,3-6,8-9H2,(H2,18,22)(H,19,20)
• InChIKey: BNCBPZUZIDXGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14895417
• LogD (pH = 7.4): -0.14886288
• Log P: -0.14886163
• Molar Refractivity: 89.1034 cm^3
• Polarizability: 35.146576 Å^3
• Polar Surface Area: 110.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -2.86
• Polar Surface Area: 110.54 Å^2
• Rotatable Bonds: 4