1-{5-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 606826
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: c1(c2cc(n[nH]2)C(=O)C)n(nc(n1)Cn1ncnc1)Cc1ccccc1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)c1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C17H16N8O/c1-12(26)14-7-15(22-21-14)17-20-16(9-24-11-18-10-19-24)23-25(17)8-13-5-3-2-4-6-13/h2-7,10-11H,8-9H2,1H3,(H,21,22)
• InChIKey: XUEKIEOIEMXHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-{5-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.597515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2741436
• LogD (pH = 7.4): 1.2487501
• Log P: 1.2746989
• Molar Refractivity: 129.6462 cm^3
• Polarizability: 35.73767 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.09
• LOG S: -3.13
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 6