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

• ChemBase ID: 320381
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c12n(nc(c2)C)c(cc(n1)c1nc(n[nH]1)CCc1ccccc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H18N6/c1-12-10-17-19-15(11-13(2)24(17)23-12)18-20-16(21-22-18)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: JEIOPMDVSUCURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2752695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.942226
• LogD (pH = 7.4): 3.8904598
• Log P: 3.9431715
• Molar Refractivity: 115.0532 cm^3
• Polarizability: 35.242664 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.37
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4