6-[(diethylamino)methyl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 758587
• Molecular Formular: C14H18F3N5O
• Molecular Mass: 329.3208296
• Monoisotopic Mass: 329.14634488
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC(F)(F)F
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC(F)(F)F)CC
• InChI: InChI=1S/C14H18F3N5O/c1-3-21(4-2)7-10-5-18-12-11(6-20-22(12)8-10)13(23)19-9-14(15,16)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,23)
• InChIKey: HRBXJPGVEDNFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.667676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4873431
• LogD (pH = 7.4): 0.27306086
• Log P: 1.3373979
• Molar Refractivity: 91.2387 cm^3
• Polarizability: 29.027935 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.5
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6