[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase ID: 566192
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: n1(c(nc(n1)CC(C)C)CO)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCc1nc(nn1c1ccc2c(c1)OCCO2)CC(C)C
• InChI: InChI=1S/C15H19N3O3/c1-10(2)7-14-16-15(9-19)18(17-14)11-3-4-12-13(8-11)21-6-5-20-12/h3-4,8,10,19H,5-7,9H2,1-2H3
• InChIKey: YLCVNLVXPSIRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC Traditional name: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
• Synonyms: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0537252
• LogD (pH = 7.4): 2.053732
• Log P: 2.0537324
• Molar Refractivity: 79.095 cm^3
• Polarizability: 30.582401 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -3.32
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4