5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-benzyl-1H-1,2,4-triazole

• ChemBase ID: 701358
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: n1c(n[nH]c1CCc1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O2/c1-2-4-13(5-3-1)11-18-19-17(20-21-18)9-7-14-6-8-15-16(10-14)23-12-22-15/h1-6,8,10H,7,9,11-12H2,(H,19,20,21)
• InChIKey: LVSRFXKYTKJNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.096964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0764985
• LogD (pH = 7.4): 4.0762897
• Log P: 4.077145
• Molar Refractivity: 87.7963 cm^3
• Polarizability: 33.18959 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -4.29
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5