6-[(diethylamino)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 769948
• Molecular Formular: C16H22N8O2
• Molecular Mass: 358.39828
• Monoisotopic Mass: 358.18657198
• SMILES: c12c(C(=O)NC(c3[nH]c(=O)[nH]n3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1n[nH]c(=O)[nH]1)C)CC
• InChI: InChI=1S/C16H22N8O2/c1-4-23(5-2)8-11-6-17-14-12(7-18-24(14)9-11)15(25)19-10(3)13-20-16(26)22-21-13/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,25)(H2,20,21,22,26)
• InChIKey: AJFPUOMQPFBETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.102991
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7215424
• LogD (pH = 7.4): -0.997466
• Log P: -0.59554964
• Molar Refractivity: 106.889 cm^3
• Polarizability: 35.75044 Å^3
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.35
• LOG S: -2.82
• Polar Surface Area: 124.07 Å^2
• Rotatable Bonds: 7