N-{2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}acetamide

• ChemBase ID: 821036
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CNC(=O)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-13(25)21-11-19(26)24-10-9-18-17(12-24)20(23-22-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-8H,9-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: LXHKMXQZXLHQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.054612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.094106
• LogD (pH = 7.4): 1.0941765
• Log P: 1.0941783
• Molar Refractivity: 99.8747 cm^3
• Polarizability: 40.188976 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.59
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3