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

• ChemBase ID: 783018
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NC(c1oc(nn1)C(C)C)C
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NC(c1nnc(o1)C(C)C)C
• InChI: InChI=1S/C14H17N7O2/c1-7(2)12-18-19-13(23-12)9(4)16-11(22)10-17-20-14-15-8(3)5-6-21(10)14/h5-7,9H,1-4H3,(H,16,22)
• InChIKey: NOROBGNXGPFEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8554954
• LogD (pH = 7.4): -0.85549605
• Log P: -0.855495
• Molar Refractivity: 86.0508 cm^3
• Polarizability: 30.104641 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.39
• LOG S: -1.83
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 4