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

• ChemBase ID: 825260
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)N)C)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H18N4O3/c1-9(16(17)21)20-5-4-12-11(7-20)15(19-18-12)10-2-3-13-14(6-10)23-8-22-13/h2-3,6,9H,4-5,7-8H2,1H3,(H2,17,21)(H,18,19)
• InChIKey: HVEMBXUWNCSPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.447205
• LogD (pH = 7.4): 0.75407326
• Log P: 0.8461288
• Molar Refractivity: 84.5174 cm^3
• Polarizability: 33.520004 Å^3
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.45
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 3