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

• ChemBase ID: 507708
• Molecular Formular: C16H13N5S
• Molecular Mass: 307.37292
• Monoisotopic Mass: 307.08916644
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)c(c2sccc2)[nH]nc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)c1cn[nH]c1c1cccs1
• InChI: InChI=1S/C16H13N5S/c1-2-5-11(6-3-1)9-14-18-16(21-19-14)12-10-17-20-15(12)13-7-4-8-22-13/h1-8,10H,9H2,(H,17,20)(H,18,19,21)
• InChIKey: ZNONLBZTDAFQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.516185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4859402
• LogD (pH = 7.4): 3.4552298
• Log P: 3.486382
• Molar Refractivity: 98.9584 cm^3
• Polarizability: 34.31149 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -4.48
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4