5-acetyl-N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 459842
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCC(c1ccccc1Cl)O
• InChI: InChI=1S/C17H19ClN4O3/c1-11(23)21-6-7-22-12(10-21)8-15(20-22)17(25)19-9-16(24)13-4-2-3-5-14(13)18/h2-5,8,16,24H,6-7,9-10H2,1H3,(H,19,25)
• InChIKey: ZLHXPVLSWJTDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47622174
• LogD (pH = 7.4): 0.47622246
• Log P: 0.4762227
• Molar Refractivity: 104.6668 cm^3
• Polarizability: 35.514324 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -3.08
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4