5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 650690
• Molecular Formular: C17H13F3N4
• Molecular Mass: 330.3071296
• Monoisotopic Mass: 330.1092311
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1c(c(cc(c1)F)F)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(F)cc(c1F)F)N1CCC2CC1
• InChI: InChI=1S/C17H13F3N4/c18-9-5-10(14(20)12(19)6-9)13-11(7-21)17(22)23-15-8-1-3-24(4-2-8)16(13)15/h5-6,8H,1-4H2,(H2,22,23)
• InChIKey: FYZFONJMRHPXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(2,3,5-trifluorophenyl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 6-amino-8-(2,3,5-trifluorophenyl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.98643
• LogD (pH = 7.4): 2.9883778
• Log P: 2.9884026
• Molar Refractivity: 85.1803 cm^3
• Polarizability: 31.228981 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -5.25
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 1