3-(3-fluoro-2,4-dimethylphenyl)-12-methyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

• ChemBase ID: 495179
• Molecular Formular: C15H13FN6
• Molecular Mass: 296.3023232
• Monoisotopic Mass: 296.11857267
• SMILES: n12c(nnc2ccc2n1c(nn2)C)c1c(c(c(cc1)C)F)C
• Canonical SMILES: Fc1c(C)ccc(c1C)c1nnc2n1n1c(C)nnc1cc2
• InChI: InChI=1S/C15H13FN6/c1-8-4-5-11(9(2)14(8)16)15-20-19-13-7-6-12-18-17-10(3)21(12)22(13)15/h4-7H,1-3H3
• InChIKey: SAFHCDWMOSCONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-2,4-dimethylphenyl)-12-methyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• IUPAC Traditional name: 3-(3-fluoro-2,4-dimethylphenyl)-12-methyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• Synonyms: 1-(3-fluoro-2,4-dimethylphenyl)-8-methylbis[1,2,4]triazolo[3,4-f:4',3'-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.633494
• LogD (pH = 7.4): 2.6336825
• Log P: 2.6336849
• Molar Refractivity: 114.0563 cm^3
• Polarizability: 29.72829 Å^3
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.15
• LOG S: -1.69
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 1