N-[(2,6-difluorophenyl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 379813
• Molecular Formular: C16H15F2N5O
• Molecular Mass: 331.3200064
• Monoisotopic Mass: 331.12446657
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(F)cccc1F)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1c(F)cccc1F
• InChI: InChI=1S/C16H15F2N5O/c1-9(2)14-6-13(22-16-20-8-21-23(14)16)15(24)19-7-10-11(17)4-3-5-12(10)18/h3-6,8-9H,7H2,1-2H3,(H,19,24)
• InChIKey: XLCHTCIEUNAXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluorophenyl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,6-difluorophenyl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-(2,6-difluorobenzyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.011764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7696521
• LogD (pH = 7.4): 2.7696433
• Log P: 2.7696528
• Molar Refractivity: 96.3987 cm^3
• Polarizability: 30.709846 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.27
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4