5-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 829885
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c1(c2nc(n[nH]2)C)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)c1[nH]nc(n1)C
• InChI: InChI=1S/C13H13N5O/c1-8-14-13(18-15-8)11-7-10(16-17-11)9-5-3-4-6-12(9)19-2/h3-7H,1-2H3,(H,16,17)(H,14,15,18)
• InChIKey: GZARKRHLKWNTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.777159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.229387
• LogD (pH = 7.4): 2.0843701
• Log P: 2.2316628
• Molar Refractivity: 83.4378 cm^3
• Polarizability: 28.568727 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -2.85
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3