3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile

• ChemBase ID: 6057
• Molecular Formular: C20H14BrN5O
• Molecular Mass: 420.26206
• Monoisotopic Mass: 419.03817209
• SMILES: c12ccnnc1[nH]nc2Cc1cc(c(cc1)Oc1cc(cc(c1)C)C#N)Br
• Canonical SMILES: N#Cc1cc(cc(c1)C)Oc1ccc(cc1Br)Cc1n[nH]c2c1ccnn2
• InChI: InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
• InChIKey: YYGZQXRLQMFHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile
• IUPAC Traditional name: 3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile
• Synonyms: 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile

Database IDs

• PubChem SID: 160969482; 99444915
• PubChem CID: 25058138

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.269201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.070475
• LogD (pH = 7.4): 4.0700207
• Log P: 4.070595
• Molar Refractivity: 107.6719 cm^3
• Polarizability: 40.207794 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.39
• LOG S: -4.8
• Solubility (Water): 6.66e-03 g/l

DETAILS

DrugBank - DB08444

Drug information: experimental