N-butyl-N-[(2-fluorophenyl)methyl]pyridazine-3-carboxamide

• ChemBase ID: 790894
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCCC)c1nnccc1
• Canonical SMILES: CCCCN(C(=O)c1cccnn1)Cc1ccccc1F
• InChI: InChI=1S/C16H18FN3O/c1-2-3-11-20(12-13-7-4-5-8-14(13)17)16(21)15-9-6-10-18-19-15/h4-10H,2-3,11-12H2,1H3
• InChIKey: OKTPLGRQBPUIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2-fluorophenyl)methyl]pyridazine-3-carboxamide
• IUPAC Traditional name: N-butyl-N-[(2-fluorophenyl)methyl]pyridazine-3-carboxamide
• Synonyms: N-butyl-N-(2-fluorobenzyl)pyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6507187
• LogD (pH = 7.4): 2.6507201
• Log P: 2.6507204
• Molar Refractivity: 80.9668 cm^3
• Polarizability: 29.850483 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.25
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6