2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-fluoropyridine

• ChemBase ID: 525327
• Molecular Formular: C19H24FN7
• Molecular Mass: 369.4391632
• Monoisotopic Mass: 369.20772202
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1ccnc1C
• InChI: InChI=1S/C19H24FN7/c1-3-27-17(13-26-12-9-21-14(26)2)23-24-18(27)15-6-10-25(11-7-15)19-16(20)5-4-8-22-19/h4-5,8-9,12,15H,3,6-7,10-11,13H2,1-2H3
• InChIKey: GDAKCKRIRLBJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-fluoropyridine
• IUPAC Traditional name: 2-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-fluoropyridine
• Synonyms: 2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-fluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.49808407
• LogD (pH = 7.4): 1.2984844
• Log P: 1.5210162
• Molar Refractivity: 104.1446 cm^3
• Polarizability: 37.7349 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -3.12
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5