1-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 319800
• Molecular Formular: C12H9N5O2
• Molecular Mass: 255.23216
• Monoisotopic Mass: 255.07562455
• SMILES: c1(n(ncn1)c1cc2c(OCO2)cc1)c1n[nH]cc1
• Canonical SMILES: c1[nH]nc(c1)c1ncnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9N5O2/c1-2-10-11(19-7-18-10)5-8(1)17-12(13-6-15-17)9-3-4-14-16-9/h1-6H,7H2,(H,14,16)
• InChIKey: UJBGETBBIGGISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.508282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7105731
• LogD (pH = 7.4): 1.7105793
• Log P: 1.7105827
• Molar Refractivity: 77.7777 cm^3
• Polarizability: 26.086899 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -2.37
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 2