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

• ChemBase ID: 362591
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: n1c(n(nc1C1CCOCC1)CCO)c1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(o1)c1ccccc1Cl)C1CCOCC1
• InChI: InChI=1S/C19H20ClN3O3/c20-15-4-2-1-3-14(15)16-5-6-17(26-16)19-21-18(22-23(19)9-10-24)13-7-11-25-12-8-13/h1-6,13,24H,7-12H2
• InChIKey: MZKQGAYONKXTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0011687
• LogD (pH = 7.4): 3.0011718
• Log P: 3.001172
• Molar Refractivity: 121.1139 cm^3
• Polarizability: 39.54881 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.09
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 5