(1R,4R)-2-{[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 840729
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1(c(nc(n1)C)CN1[C@H]2C[C@H](C1)CC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CN1C[C@H]2C[C@H]1CC2)C
• InChI: InChI=1S/C17H22N4O/c1-12-18-17(11-20-10-13-7-8-14(20)9-13)21(19-12)15-5-3-4-6-16(15)22-2/h3-6,13-14H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: GJOOBFYKAMBKSQ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8464842
• LogD (pH = 7.4): 2.3119361
• Log P: 2.5080187
• Molar Refractivity: 87.1033 cm^3
• Polarizability: 33.766056 Å^3
• Polar Surface Area: 43.18 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: 2.81
• LOG S: -2.77
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4