3-benzyl-5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole

• ChemBase ID: 459972
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1[nH]nc(n1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C17H21N5/c1-4-22-15(11-14(21-22)12(2)3)17-18-16(19-20-17)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,18,19,20)
• InChIKey: COSPIAAEKHSZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-(2-ethyl-5-isopropylpyrazol-3-yl)-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.503298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9609504
• LogD (pH = 7.4): 3.929533
• Log P: 3.961527
• Molar Refractivity: 110.6898 cm^3
• Polarizability: 33.739418 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.91
• LOG S: -4.69
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5