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

• ChemBase ID: 447490
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(NC(=O)C(C)C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccccc1NC(=O)C(C)C
• InChI: InChI=1S/C19H22N4O4/c1-12(2)17(24)20-15-7-5-4-6-14(15)18(25)22-8-9-23-13(11-22)10-16(21-23)19(26)27-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: BOYBWWUNBYOATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(2-methylpropanamido)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(2-methylpropanamido)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[2-(isobutyrylamino)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.492607
• LogD (pH = 7.4): 2.4926045
• Log P: 2.4926074
• Molar Refractivity: 112.072 cm^3
• Polarizability: 37.412727 Å^3
• Polar Surface Area: 93.53 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: 1.82
• LOG S: -3.45
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5