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

• ChemBase ID: 740966
• Molecular Formular: C17H24N8O
• Molecular Mass: 356.42546
• Monoisotopic Mass: 356.20730743
• SMILES: c12c(C(=O)NC(Cn3ncnc3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(Cn1cncn1)C)CC
• InChI: InChI=1S/C17H24N8O/c1-4-23(5-2)9-14-6-19-16-15(7-20-25(16)10-14)17(26)22-13(3)8-24-12-18-11-21-24/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,22,26)
• InChIKey: PKKOZBUYWFOSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878851
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4830346
• LogD (pH = 7.4): -0.72239393
• Log P: 0.34193796
• Molar Refractivity: 122.3739 cm^3
• Polarizability: 37.03583 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: 0.5
• LOG S: -2.23
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 8