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

• ChemBase ID: 767568
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c3c(ccc1C)cccc3)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-15-7-8-17-5-3-4-6-20(17)21(15)14-24-9-10-25-19(13-24)11-18(23-25)12-22-16(2)26/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: UERBNQBUNHPPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8423412
• LogD (pH = 7.4): 2.2010546
• Log P: 2.3444371
• Molar Refractivity: 114.9116 cm^3
• Polarizability: 40.835636 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: 1.42
• LOG S: -2.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4