1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylpropyl)-1H-1,2,3-triazole

• ChemBase ID: 820091
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: n1nc(cn1Cc1cn(nc1)CC)CC(c1ccccc1)C
• Canonical SMILES: CCn1ncc(c1)Cn1nnc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C17H21N5/c1-3-21-11-15(10-18-21)12-22-13-17(19-20-22)9-14(2)16-7-5-4-6-8-16/h4-8,10-11,13-14H,3,9,12H2,1-2H3
• InChIKey: FRNAOEWEXIWHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylpropyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-phenylpropyl)-1,2,3-triazole
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-phenylpropyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.226589
• LogD (pH = 7.4): 3.226668
• Log P: 3.2266688
• Molar Refractivity: 110.046 cm^3
• Polarizability: 32.986897 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.66
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6