N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

• ChemBase ID: 6311
• Molecular Formular: C18H18F3N5
• Molecular Mass: 361.3642296
• Monoisotopic Mass: 361.15143026
• SMILES: C(c1cccc(c1)c1nnc2ccc(NC3CCCCC3)nn12)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1nnc2n1nc(cc2)NC1CCCCC1)(F)F
• InChI: InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)
• InChIKey: XYYDXQCAYXOGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• IUPAC Traditional name: N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• Synonyms: N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine

Database IDs

• PubChem SID: 162103372
• PubChem CID: 10361208

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.448643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4615517
• LogD (pH = 7.4): 4.4616446
• Log P: 4.461646
• Molar Refractivity: 116.5866 cm^3
• Polarizability: 34.260914 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.37
• LOG S: -4.48
• Solubility (Water): 1.19e-02 g/l

DETAILS

DrugBank - DB08708

Drug information: experimental