5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 786501
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCn1ncnc1CN1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H22N8O/c1-2-25-17(21-13-22-25)12-24-7-8-26-15(11-24)9-16(23-26)18(27)20-10-14-5-3-4-6-19-14/h3-6,9,13H,2,7-8,10-12H2,1H3,(H,20,27)
• InChIKey: LJFSIRKZFOXIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902646
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.009206414
• LogD (pH = 7.4): 0.034872625
• Log P: 0.035206027
• Molar Refractivity: 123.7149 cm^3
• Polarizability: 37.749245 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.11
• LOG S: -0.93
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6