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

• ChemBase ID: 427162
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H19N5O/c1-13(23)19-10-16-8-17-12-21(5-6-22(17)20-16)11-15-4-2-3-14(7-15)9-18/h2-4,7-8H,5-6,10-12H2,1H3,(H,19,23)
• InChIKey: RDRIQGKGZLCQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7943831
• LogD (pH = 7.4): 0.5571817
• Log P: 0.69763505
• Molar Refractivity: 99.1418 cm^3
• Polarizability: 33.36839 Å^3
• Polar Surface Area: 73.95 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: -0.83
• LOG S: -2.32
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 4