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

• ChemBase ID: 632136
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1sc(cc1)c1ccccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-15(25)21-12-17-11-18-13-23(9-10-24(18)22-17)14-19-7-8-20(26-19)16-5-3-2-4-6-16/h2-8,11H,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: PYJQNWQNMZHDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.175423
• LogD (pH = 7.4): 2.3196325
• Log P: 2.3983517
• Molar Refractivity: 115.2304 cm^3
• Polarizability: 41.1461 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -3.0
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5