5-acetyl-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 544223
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1c([nH]nc1)c1ccccc1)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(Cc1cn[nH]c1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-14(27)25-8-9-26-17(13-25)10-18(23-26)20(28)24(2)12-16-11-21-22-19(16)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: BKKZQVBWKZAQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59750015
• LogD (pH = 7.4): 0.5975631
• Log P: 0.5975995
• Molar Refractivity: 117.4973 cm^3
• Polarizability: 40.685196 Å^3
• Polar Surface Area: 87.12 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: -0.04
• LOG S: -3.24
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4