3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase ID: 517630
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c1(c2nnc(Oc3c(c(CN4CCCC4)ccc3)Cl)cc2)n(ccn1)C
• Canonical SMILES: Clc1c(cccc1CN1CCCC1)Oc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C19H20ClN5O/c1-24-12-9-21-19(24)15-7-8-17(23-22-15)26-16-6-4-5-14(18(16)20)13-25-10-2-3-11-25/h4-9,12H,2-3,10-11,13H2,1H3
• InChIKey: ZDSJRVYWIKNFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC Traditional name: 3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methylimidazol-2-yl)pyridazine
• Synonyms: 3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1134764
• LogD (pH = 7.4): 2.8318632
• Log P: 3.3376136
• Molar Refractivity: 113.7883 cm^3
• Polarizability: 39.620598 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.44
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5