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

• ChemBase ID: 552279
• Molecular Formular: C15H19N7O3
• Molecular Mass: 345.35646
• Monoisotopic Mass: 345.1549375
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc(no1)COC)C(C)C)ncn2
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H19N7O3/c1-9(2)11-6-10(19-15-17-8-18-22(11)15)14(23)16-5-4-13-20-12(7-24-3)21-25-13/h6,8-9H,4-5,7H2,1-3H3,(H,16,23)
• InChIKey: PHCGJCHGRMQQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921501
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.92366415
• LogD (pH = 7.4): 0.9236646
• Log P: 0.92366475
• Molar Refractivity: 101.6862 cm^3
• Polarizability: 32.72951 Å^3
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.59
• LOG S: -2.52
• Polar Surface Area: 120.33 Å^2
• Rotatable Bonds: 7