N,N-dimethyl-2-[(naphthalen-1-ylformamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 618865
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12n(nc(c1)CNC(=O)c1c3c(ccc1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cccc2c1cccc2)N(C)C
• InChI: InChI=1S/C21H23N5O2/c1-24(2)21(28)25-10-11-26-17(14-25)12-16(23-26)13-22-20(27)19-9-5-7-15-6-3-4-8-18(15)19/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: JIURWFKSUCFPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(naphthalen-1-ylformamido)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-[(naphthalen-1-ylformamido)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: N,N-dimethyl-2-[(1-naphthoylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3013902
• LogD (pH = 7.4): 1.3014175
• Log P: 1.3014178
• Molar Refractivity: 118.6696 cm^3
• Polarizability: 41.565735 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.4
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3