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

• ChemBase ID: 718299
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H21N7O/c1-2-24-17(19-13-20-24)12-23-8-9-25-15(11-23)10-16(22-25)18(26)21-14-6-4-3-5-7-14/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,21,26)
• InChIKey: VKUCIELWDMIONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.22
• LOG S: -2.8
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 123.3398 cm^3
• Polarizability: 36.972084 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.550892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4565501
• LogD (pH = 7.4): 1.4643979
• Log P: 1.4645019