3-chloro-6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine

• ChemBase ID: 614888
• Molecular Formular: C15H15ClFN3O
• Molecular Mass: 307.7505032
• Monoisotopic Mass: 307.08876802
• SMILES: n1nc(Cl)ccc1Oc1c(cc(CN2CCCC2)cc1)F
• Canonical SMILES: Clc1ccc(nn1)Oc1ccc(cc1F)CN1CCCC1
• InChI: InChI=1S/C15H15ClFN3O/c16-14-5-6-15(19-18-14)21-13-4-3-11(9-12(13)17)10-20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2
• InChIKey: KOXRRWLBJCUTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• IUPAC Traditional name: 3-chloro-6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• Synonyms: 3-chloro-6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.61904633
• LogD (pH = 7.4): 2.3913517
• Log P: 3.1846662
• Molar Refractivity: 82.4849 cm^3
• Polarizability: 30.517809 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -3.02
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4