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

• ChemBase ID: 680160
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(N)ccn1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H18N6O2/c20-13-6-7-21-17(10-13)19(27)24-8-9-25-15(12-24)11-16(23-25)18(26)22-14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H2,20,21)(H,22,26)
• InChIKey: HUTWBKFTIBDNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8982267
• LogD (pH = 7.4): 0.9877513
• Log P: 0.98903465
• Molar Refractivity: 113.6873 cm^3
• Polarizability: 37.245876 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.57
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 3