1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 322487
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)c2nc[nH]n2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)C(=O)c2nc[nH]n2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N8O/c1-4-13-9-14(25-16(20-13)11(2)12(3)22-25)23-5-7-24(8-6-23)17(26)15-18-10-19-21-15/h9-10H,4-8H2,1-3H3,(H,18,19,21)
• InChIKey: OWVKBGUAFKBDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 5-ethyl-2,3-dimethyl-7-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6741745
• LogD (pH = 7.4): 1.616084
• Log P: 1.6752894
• Molar Refractivity: 109.8208 cm^3
• Polarizability: 35.718105 Å^3
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.22
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 3