3-(2-phenylethyl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazole

• ChemBase ID: 846566
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c12n(c(cc(n1)c1nc(n[nH]1)CCc1ccccc1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C18H19N7/c1-12(2)15-10-14(21-18-19-11-20-25(15)18)17-22-16(23-24-17)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,22,23,24)
• InChIKey: HISSWHFOVVVQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 7-isopropyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.242242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1778345
• LogD (pH = 7.4): 4.1220026
• Log P: 4.1786003
• Molar Refractivity: 119.2886 cm^3
• Polarizability: 36.294052 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -3.98
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5