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

• ChemBase ID: 572320
• Molecular Formular: C20H22N8O
• Molecular Mass: 390.44168
• Monoisotopic Mass: 390.19165736
• SMILES: c12c(C(=O)Nc3ccc(n4ncnc4)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(cc1)n1cncn1)CC
• InChI: InChI=1S/C20H22N8O/c1-3-26(4-2)11-15-9-22-19-18(10-23-27(19)12-15)20(29)25-16-5-7-17(8-6-16)28-14-21-13-24-28/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,29)
• InChIKey: UUEXJVZRCPVDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852749
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0255015
• LogD (pH = 7.4): 0.73501277
• Log P: 1.799169
• Molar Refractivity: 124.8828 cm^3
• Polarizability: 41.931152 Å^3
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -3.25
• Polar Surface Area: 93.24 Å^2
• Rotatable Bonds: 7