5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 410320
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c12n(nc(n1)Cc1nc(n[nH]1)CCc1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19N7/c1-12-10-13(2)25-18(19-12)21-17(24-25)11-16-20-15(22-23-16)9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,20,22,23)
• InChIKey: AXOFAEQJUVZVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.568085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.866968
• LogD (pH = 7.4): 3.8397584
• Log P: 3.867465
• Molar Refractivity: 108.9784 cm^3
• Polarizability: 35.449753 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.45
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5