5-(2-methoxy-2-methylpropanoyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 522255
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C(OC)(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: COC(C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)(C)C
• InChI: InChI=1S/C18H22N4O3/c1-18(2,25-3)17(24)21-9-10-22-14(12-21)11-15(20-22)16(23)19-13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3,(H,19,23)
• InChIKey: DCJWAOHYDYRNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6230164
• LogD (pH = 7.4): 1.623014
• Log P: 1.6230168
• Molar Refractivity: 106.5059 cm^3
• Polarizability: 35.682137 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.06
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4