3-(3-fluoro-4-methoxyphenyl)-6-(pyrrolidin-1-yl)pyridazine

• ChemBase ID: 362633
• Molecular Formular: C15H16FN3O
• Molecular Mass: 273.3054432
• Monoisotopic Mass: 273.12774037
• SMILES: n1nc(c2cc(c(cc2)OC)F)ccc1N1CCCC1
• Canonical SMILES: COc1ccc(cc1F)c1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C15H16FN3O/c1-20-14-6-4-11(10-12(14)16)13-5-7-15(18-17-13)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: UWDRWNQCMBLJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxyphenyl)-6-(pyrrolidin-1-yl)pyridazine
• IUPAC Traditional name: 3-(3-fluoro-4-methoxyphenyl)-6-(pyrrolidin-1-yl)pyridazine
• Synonyms: 3-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8965638
• LogD (pH = 7.4): 2.902137
• Log P: 2.9022086
• Molar Refractivity: 77.4913 cm^3
• Polarizability: 29.432125 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -2.96
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3