2-{3-cyclopentyl-5-[1-(propan-2-yloxy)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 759688
• Molecular Formular: C14H25N3O2
• Molecular Mass: 267.3672
• Monoisotopic Mass: 267.19467706
• SMILES: n1c(n(nc1C1CCCC1)CCO)C(OC(C)C)C
• Canonical SMILES: OCCn1nc(nc1C(OC(C)C)C)C1CCCC1
• InChI: InChI=1S/C14H25N3O2/c1-10(2)19-11(3)14-15-13(12-6-4-5-7-12)16-17(14)8-9-18/h10-12,18H,4-9H2,1-3H3
• InChIKey: SQCKRLUYZLROKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyclopentyl-5-[1-(propan-2-yloxy)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-[3-cyclopentyl-5-(1-isopropoxyethyl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-cyclopentyl-5-(1-isopropoxyethyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.3120828
• LogD (pH = 7.4): 2.3120942
• Log P: 2.3120944
• Molar Refractivity: 86.2088 cm^3
• Polarizability: 28.786135 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.384319
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.58
• LOG S: -2.5
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4