N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 489812
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc(on1)Cc1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7O2/c1-12(2)15-9-14(23-19-21-11-22-26(15)19)18(27)20-10-16-24-17(28-25-16)8-13-6-4-3-5-7-13/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,27)
• InChIKey: RSAFSDRNXQJPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.505713
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.768571
• LogD (pH = 7.4): 2.7685711
• Log P: 2.7685716
• Molar Refractivity: 115.2553 cm^3
• Polarizability: 37.761784 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.18
• LOG S: -2.96
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 6