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

• ChemBase ID: 704776
• Molecular Formular: C17H15N5S
• Molecular Mass: 321.3995
• Monoisotopic Mass: 321.10481651
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(c2sccc2)[nH]nc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1cn[nH]c1c1cccs1
• InChI: InChI=1S/C17H15N5S/c1-2-5-12(6-3-1)8-9-15-19-17(22-20-15)13-11-18-21-16(13)14-7-4-10-23-14/h1-7,10-11H,8-9H2,(H,18,21)(H,19,20,22)
• InChIKey: VCOLAUURSIJYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.688571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9063056
• LogD (pH = 7.4): 3.8854187
• Log P: 3.9066212
• Molar Refractivity: 103.5594 cm^3
• Polarizability: 36.08061 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -4.9
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5