(1S,4R)-2-{2-[3-(ethoxymethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 432222
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1(c(nc(n1)COCC)CCN1[C@@H]2C[C@H](C1)CC2)c1ncccc1
• Canonical SMILES: CCOCc1nn(c(n1)CCN1C[C@H]2C[C@@H]1CC2)c1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-2-24-13-16-20-18(23(21-16)17-5-3-4-9-19-17)8-10-22-12-14-6-7-15(22)11-14/h3-5,9,14-15H,2,6-8,10-13H2,1H3/t14-,15+/m1/s1
• InChIKey: HIWIOMDTUVIZMY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-2-{2-[3-(ethoxymethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4R)-2-{2-[5-(ethoxymethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4R*)-2-{2-[3-(ethoxymethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.72493476
• LogD (pH = 7.4): 0.9995899
• Log P: 2.4077055
• Molar Refractivity: 94.6981 cm^3
• Polarizability: 35.892437 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -2.27
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 7