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

• ChemBase ID: 743333
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(nc1)CC)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-2-18-21-11-14(12-22-18)20(28)25-8-9-26-16(13-25)10-17(24-26)19(27)23-15-6-4-3-5-7-15/h3-7,10-12H,2,8-9,13H2,1H3,(H,23,27)
• InChIKey: ABUAMRPKPRLTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethylpyrimidine-5-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(2-ethylpyrimidine-5-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(2-ethylpyrimidin-5-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6700513
• LogD (pH = 7.4): 1.6700606
• Log P: 1.6700639
• Molar Refractivity: 117.4314 cm^3
• Polarizability: 38.82369 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.95
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4