4-(4-methoxyphenyl)-3-(1H-pyrazol-4-yl)-4H-1,2,4-triazole

• ChemBase ID: 646902
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: n1(c(c2c[nH]nc2)nnc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cnnc1c1c[nH]nc1
• InChI: InChI=1S/C12H11N5O/c1-18-11-4-2-10(3-5-11)17-8-15-16-12(17)9-6-13-14-7-9/h2-8H,1H3,(H,13,14)
• InChIKey: XVEGCLIPKIRCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.018322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94711006
• LogD (pH = 7.4): 0.9462033
• Log P: 0.9472416
• Molar Refractivity: 89.4748 cm^3
• Polarizability: 26.134043 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -2.84
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3