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

• ChemBase ID: 746203
• Molecular Formular: C12H6Cl2N6
• Molecular Mass: 305.12224
• Monoisotopic Mass: 304.00309958
• SMILES: n12n3c(nnc3)ccc2nnc1c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1nnc2n1n1cnnc1cc2
• InChI: InChI=1S/C12H6Cl2N6/c13-8-3-7(4-9(14)5-8)12-18-17-11-2-1-10-16-15-6-19(10)20(11)12/h1-6H
• InChIKey: KFQKHYYMXOHUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.549101
• LogD (pH = 7.4): 2.549164
• Log P: 2.5491648
• Molar Refractivity: 108.9264 cm^3
• Polarizability: 28.572302 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: -0.83
• LOG S: -2.03
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 1