1-(3-fluorophenyl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 689187
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(n(nc(n1)C1CCOCC1)c1cc(F)ccc1)Cn1nccc1C
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1Cn1nccc1C)C1CCOCC1
• InChI: InChI=1S/C18H20FN5O/c1-13-5-8-20-23(13)12-17-21-18(14-6-9-25-10-7-14)22-24(17)16-4-2-3-15(19)11-16/h2-5,8,11,14H,6-7,9-10,12H2,1H3
• InChIKey: FMYUWINXYXQMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3-fluorophenyl)-5-[(5-methylpyrazol-1-yl)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• Synonyms: 1-(3-fluorophenyl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6790607
• LogD (pH = 7.4): 2.6794288
• Log P: 2.6794333
• Molar Refractivity: 105.178 cm^3
• Polarizability: 35.21494 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.91
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4