(1R,5S,6S)-6-[3-(3,4-difluorophenyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 737328
• Molecular Formular: C15H16F2N4
• Molecular Mass: 290.3111464
• Monoisotopic Mass: 290.13430297
• SMILES: c1(nc(nn1CC)c1cc(c(cc1)F)F)[C@@H]1[C@@H]2[C@H]1CNC2
• Canonical SMILES: CCn1nc(nc1[C@@H]1[C@@H]2[C@H]1CNC2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H16F2N4/c1-2-21-15(13-9-6-18-7-10(9)13)19-14(20-21)8-3-4-11(16)12(17)5-8/h3-5,9-10,13,18H,2,6-7H2,1H3/t9-,10+,13+
• InChIKey: NGJWVVUTCXJPOJ-IWIIMEHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-[3-(3,4-difluorophenyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-[5-(3,4-difluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r*)-6-[3-(3,4-difluorophenyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0163499
• LogD (pH = 7.4): -0.72060627
• Log P: 2.3473425
• Molar Refractivity: 97.5393 cm^3
• Polarizability: 28.683401 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -2.22
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3