2-{5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 466518
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(nc(n(n1)CCO)CCc1cc2c(OCO2)cc1)c1occc1
• Canonical SMILES: OCCn1nc(nc1CCc1ccc2c(c1)OCO2)c1ccco1
• InChI: InChI=1S/C17H17N3O4/c21-8-7-20-16(18-17(19-20)14-2-1-9-22-14)6-4-12-3-5-13-15(10-12)24-11-23-13/h1-3,5,9-10,21H,4,6-8,11H2
• InChIKey: DARNNPLVCHHIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-[5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-furyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5135844
• LogD (pH = 7.4): 2.5136049
• Log P: 2.513605
• Molar Refractivity: 107.7603 cm^3
• Polarizability: 33.252327 Å^3
• Polar Surface Area: 82.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.34
• Polar Surface Area: 82.54 Å^2
• Rotatable Bonds: 6