N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 464496
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c12c(C(=O)NC(c3ncnn3CC)CC)cnn1cc(cn2)C
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C15H19N7O/c1-4-12(14-17-9-19-21(14)5-2)20-15(23)11-7-18-22-8-10(3)6-16-13(11)22/h6-9,12H,4-5H2,1-3H3,(H,20,23)
• InChIKey: QZTRBWRKGQFMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.76709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.227743
• LogD (pH = 7.4): 1.2277827
• Log P: 1.227785
• Molar Refractivity: 108.5735 cm^3
• Polarizability: 31.688362 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -2.86
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5