5-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 837331
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1cc(c(n1)C)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-3-25-13-17(14(2)22-25)20(28)24-9-10-26-16(12-24)11-18(23-26)19(27)21-15-7-5-4-6-8-15/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,21,27)
• InChIKey: SNJIUAVQFQRRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.565686
• LogD (pH = 7.4): 1.5658163
• Log P: 1.5658209
• Molar Refractivity: 129.7593 cm^3
• Polarizability: 39.182194 Å^3
• Polar Surface Area: 85.05 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: 1.63
• LOG S: -3.35
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4