5-(2-hydroxy-3-methoxybenzoyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 391210
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(OC)ccc1)O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H20N4O4/c1-29-18-9-5-8-16(19(18)26)21(28)24-10-11-25-15(13-24)12-17(23-25)20(27)22-14-6-3-2-4-7-14/h2-9,12,26H,10-11,13H2,1H3,(H,22,27)
• InChIKey: XGRVYLWZBUXZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxy-3-methoxybenzoyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(2-hydroxy-3-methoxybenzoyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(2-hydroxy-3-methoxybenzoyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.710526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8382804
• LogD (pH = 7.4): 2.817974
• Log P: 2.838546
• Molar Refractivity: 119.9599 cm^3
• Polarizability: 40.135685 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -3.68
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4