3-(2-phenylethyl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 336448
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H19N5/c1-2-14(21-12-6-11-17-21)16-18-15(19-20-16)10-9-13-7-4-3-5-8-13/h3-8,11-12,14H,2,9-10H2,1H3,(H,18,19,20)
• InChIKey: KBLSZVRMSVSVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-phenylethyl)-5-[1-(pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• Synonyms: 3-(2-phenylethyl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.142772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6282558
• LogD (pH = 7.4): 3.6210196
• Log P: 3.6285844
• Molar Refractivity: 94.7277 cm^3
• Polarizability: 31.218365 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6