3-benzyl-5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-1H-1,2,4-triazole

• ChemBase ID: 460666
• Molecular Formular: C16H15N7
• Molecular Mass: 305.3372
• Monoisotopic Mass: 305.13889352
• SMILES: n12c(c3nc(n[nH]3)Cc3ccccc3)nnc1nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H15N7/c1-10-8-11(2)23-15(21-22-16(23)17-10)14-18-13(19-20-14)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,19,20)
• InChIKey: NUEKEEHEYOTFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6669693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7506515
• LogD (pH = 7.4): 1.5723299
• Log P: 1.7535194
• Molar Refractivity: 112.0218 cm^3
• Polarizability: 31.948883 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -3.04
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 3