3-cyclopentyl-1-ethyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1H-1,2,4-triazole

• ChemBase ID: 377619
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(c2c(n3c(nc2)ccn3)C)nc(nn1CC)C1CCCC1
• Canonical SMILES: CCn1nc(nc1c1cnc2n(c1C)ncc2)C1CCCC1
• InChI: InChI=1S/C16H20N6/c1-3-21-16(19-15(20-21)12-6-4-5-7-12)13-10-17-14-8-9-18-22(14)11(13)2/h8-10,12H,3-7H2,1-2H3
• InChIKey: WTHYHUZBDRNFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-1-ethyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopentyl-1-ethyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1,2,4-triazole
• Synonyms: 6-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-7-methylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.78
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.83

JChem

• Molar Refractivity: 118.0766 cm^3
• Polarizability: 32.351185 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0699594
• LogD (pH = 7.4): 3.0700197
• Log P: 3.0700204