2-[3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 681023
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)OCCO2)C1CCCC1
• InChI: InChI=1S/C17H21N3O3/c21-8-7-20-17(18-16(19-20)12-3-1-2-4-12)13-5-6-14-15(11-13)23-10-9-22-14/h5-6,11-12,21H,1-4,7-10H2
• InChIKey: SETHAMZNVYWGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5344832
• LogD (pH = 7.4): 2.534535
• Log P: 2.5345354
• Molar Refractivity: 107.7124 cm^3
• Polarizability: 33.457844 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: 2.87
• LOG S: -3.95
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4