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

• ChemBase ID: 566394
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc2c(OCO2)cc1)c1ncn[nH]1
• Canonical SMILES: c1ccc(cc1)CCc1nn(c(n1)c1ncn[nH]1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N6O2/c1-2-4-13(5-3-1)6-9-17-22-19(18-20-11-21-23-18)25(24-17)14-7-8-15-16(10-14)27-12-26-15/h1-5,7-8,10-11H,6,9,12H2,(H,20,21,23)
• InChIKey: DKIDWSNALIWWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazole
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-(2-phenylethyl)-2H,2'H-3,3'-bi-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9552484
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7624984
• LogD (pH = 7.4): 3.2317657
• Log P: 3.7770379
• Molar Refractivity: 121.2365 cm^3
• Polarizability: 37.646046 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.76
• LOG S: -5.04
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5