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

• ChemBase ID: 485384
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: n1c(n(nc1C1CCCC1)CCO)C1COCC1
• Canonical SMILES: OCCn1nc(nc1C1CCOC1)C1CCCC1
• InChI: InChI=1S/C13H21N3O2/c17-7-6-16-13(11-5-8-18-9-11)14-12(15-16)10-3-1-2-4-10/h10-11,17H,1-9H2
• InChIKey: WSRXBHKLILTVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2866582
• LogD (pH = 7.4): 1.28684
• Log P: 1.2868423
• Molar Refractivity: 80.0898 cm^3
• Polarizability: 26.157364 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -1.27
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 4