3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

• ChemBase ID: 523122
• Molecular Formular: C21H20FN3O
• Molecular Mass: 349.4014032
• Monoisotopic Mass: 349.1590405
• SMILES: n1nc(Oc2c(c(CN3CCCC3)ccc2)F)ccc1c1ccccc1
• Canonical SMILES: Fc1c(cccc1CN1CCCC1)Oc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H20FN3O/c22-21-17(15-25-13-4-5-14-25)9-6-10-19(21)26-20-12-11-18(23-24-20)16-7-2-1-3-8-16/h1-3,6-12H,4-5,13-15H2
• InChIKey: NQGWFZHPPLWJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1205614
• LogD (pH = 7.4): 3.850402
• Log P: 4.39352
• Molar Refractivity: 101.383 cm^3
• Polarizability: 39.48804 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.76
• LOG S: -3.95
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5