methyl 5-[(4-ethoxyphenyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 577441
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1ccc(cc1)OCC)CC2)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C17H20N4O4/c1-3-25-14-6-4-12(5-7-14)18-17(23)20-8-9-21-13(11-20)10-15(19-21)16(22)24-2/h4-7,10H,3,8-9,11H2,1-2H3,(H,18,23)
• InChIKey: NXHVOJNTNLEXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-ethoxyphenyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-ethoxyphenyl)carbamoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[(4-ethoxyphenyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.614036
• LogD (pH = 7.4): 1.614036
• Log P: 1.6140361
• Molar Refractivity: 103.6807 cm^3
• Polarizability: 34.55256 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.11
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5