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

• ChemBase ID: 637192
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: n1nc(cn1Cc1cc2c(OCO2)cc1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O2/c1-14(16-5-3-2-4-6-16)9-17-12-22(21-20-17)11-15-7-8-18-19(10-15)24-13-23-18/h2-8,10,12,14H,9,11,13H2,1H3
• InChIKey: GZGIFTPCJALZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.06523
• LogD (pH = 7.4): 4.065234
• Log P: 4.065234
• Molar Refractivity: 102.1609 cm^3
• Polarizability: 35.03843 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -5.03
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5