5-(2H-1,3-benzodioxol-5-ylmethyl)-3-benzyl-1H-1,2,4-triazole

• ChemBase ID: 855042
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: n1c(n[nH]c1Cc1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O2/c1-2-4-12(5-3-1)9-16-18-17(20-19-16)10-13-6-7-14-15(8-13)22-11-21-14/h1-8H,9-11H2,(H,18,19,20)
• InChIKey: BSZIEZJDLDVVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6565392
• LogD (pH = 7.4): 3.6529222
• Log P: 3.656906
• Molar Refractivity: 83.1953 cm^3
• Polarizability: 31.42334 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.06
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4