2-{[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine

• ChemBase ID: 622331
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)c2ncc(cc2)CC)OCC1)C
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)CC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-3-12-4-5-14(16-8-12)15-11-19(18-17-15)9-13-10-20(6-7-23-13)24(2,21)22/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3
• InChIKey: KPYNMDBSKOZUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine
• IUPAC Traditional name: 2-{[4-(5-ethylpyridin-2-yl)-1,2,3-triazol-1-yl]methyl}-4-methanesulfonylmorpholine
• Synonyms: 2-{[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-(methylsulfonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7613019
• LogD (pH = 7.4): 0.7613178
• Log P: 0.76131797
• Molar Refractivity: 99.8319 cm^3
• Polarizability: 36.27928 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.28
• LOG S: -3.31
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 4