N-{[5-(6-phenylpyridazin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

• ChemBase ID: 665121
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c12n(nc(c1)CNC(=O)C)CCN(c1nnc(cc1)c1ccccc1)C2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-14(26)20-12-16-11-17-13-24(9-10-25(17)23-16)19-8-7-18(21-22-19)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,20,26)
• InChIKey: ILKBTGILQNZSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(6-phenylpyridazin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(6-phenylpyridazin-3-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• Synonyms: N-{[5-(6-phenylpyridazin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.949212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4334553
• LogD (pH = 7.4): 1.4382157
• Log P: 1.4382768
• Molar Refractivity: 112.0902 cm^3
• Polarizability: 38.473965 Å^3
• Polar Surface Area: 75.94 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: -0.34
• LOG S: -2.76
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4