4-{2-[1-(3-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

• ChemBase ID: 430621
• Molecular Formular: C18H19FN4O
• Molecular Mass: 326.3680632
• Monoisotopic Mass: 326.15428947
• SMILES: n1(c(nc(n1)CCOC)CCc1ccncc1)c1cc(F)ccc1
• Canonical SMILES: COCCc1nn(c(n1)CCc1ccncc1)c1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O/c1-24-12-9-17-21-18(6-5-14-7-10-20-11-8-14)23(22-17)16-4-2-3-15(19)13-16/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
• InChIKey: NAEIIBOQRFTKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(3-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine
• IUPAC Traditional name: 4-{2-[2-(3-fluorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}pyridine
• Synonyms: 4-{2-[1-(3-fluorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8575065
• LogD (pH = 7.4): 3.1398313
• Log P: 3.145506
• Molar Refractivity: 91.1941 cm^3
• Polarizability: 34.536495 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -2.49
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 7