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

• ChemBase ID: 762108
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(ccs1)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1sccc1C
• InChI: InChI=1S/C15H20N4OS/c1-11-3-6-21-15(11)10-18-4-5-19-14(9-18)7-13(17-19)8-16-12(2)20/h3,6-7H,4-5,8-10H2,1-2H3,(H,16,20)
• InChIKey: GKVATZWDRGEQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06599874
• LogD (pH = 7.4): 1.167257
• Log P: 1.2678416
• Molar Refractivity: 95.3513 cm^3
• Polarizability: 31.963226 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.13
• LOG S: -2.62
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4