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

• ChemBase ID: 531000
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(c2n(Cc3cc4c(OCO4)cc3)ccn2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N5O2/c1-2-20-15(17-9-18-20)14-16-5-6-19(14)8-11-3-4-12-13(7-11)22-10-21-12/h3-7,9H,2,8,10H2,1H3
• InChIKey: YRFOTJSOCDQNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8851347
• LogD (pH = 7.4): 1.9260693
• Log P: 1.9266219
• Molar Refractivity: 112.1821 cm^3
• Polarizability: 30.122728 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -3.26
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 4