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

• ChemBase ID: 609056
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCn1cnnc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCn1cnnc1)CC
• InChI: InChI=1S/C16H22N8O/c1-3-22(4-2)9-13-7-18-15-14(8-21-24(15)10-13)16(25)17-5-6-23-11-19-20-12-23/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,25)
• InChIKey: PPIWMRQOJMWQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.769919
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4962358
• LogD (pH = 7.4): -1.7355629
• Log P: -0.6712231
• Molar Refractivity: 107.9453 cm^3
• Polarizability: 35.210045 Å^3
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.15
• LOG S: -3.13
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 8