N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 397958
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c12n(c(cc(n1)C(=O)NC(c1nc(no1)CC(C)C)C)C(C)C)ncn2
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1nc2ncnn2c(c1)C(C)C)C)C
• InChI: InChI=1S/C17H23N7O2/c1-9(2)6-14-22-16(26-23-14)11(5)20-15(25)12-7-13(10(3)4)24-17(21-12)18-8-19-24/h7-11H,6H2,1-5H3,(H,20,25)
• InChIKey: NPSLJWRANRUAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563069
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8640893
• LogD (pH = 7.4): 2.8640897
• Log P: 2.86409
• Molar Refractivity: 108.8038 cm^3
• Polarizability: 35.56463 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: 1.16
• LOG S: -2.8
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 6