N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 559918
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H14N4O3/c21-16(12-9-15-17-5-1-7-20(15)19-12)18-6-4-11-2-3-13-14(8-11)23-10-22-13/h1-3,5,7-9H,4,6,10H2,(H,18,21)
• InChIKey: XAAGRLPAQYTANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9188175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7495067
• LogD (pH = 7.4): 1.749507
• Log P: 1.7495071
• Molar Refractivity: 92.5112 cm^3
• Polarizability: 31.013575 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.17
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4