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

• ChemBase ID: 571682
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: n1(c2cc(c3[nH]ncc3)ccc2)cnnc1
• Canonical SMILES: n1ncn(c1)c1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C11H9N5/c1-2-9(11-4-5-12-15-11)6-10(3-1)16-7-13-14-8-16/h1-8H,(H,12,15)
• InChIKey: ONQDUZICYLKOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.86
• LOG S: -1.47
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 72.9237 cm^3
• Polarizability: 24.302685 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.967444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6470748
• LogD (pH = 7.4): 0.64735395
• Log P: 0.64736915