2-[4-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 324821
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: n1(c2c(cn1)C(NCc1ccc(cc1)OCCO)CCC2)c1c(F)cccc1
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c23-19-4-1-2-6-22(19)26-21-7-3-5-20(18(21)15-25-26)24-14-16-8-10-17(11-9-16)28-13-12-27/h1-2,4,6,8-11,15,20,24,27H,3,5,7,12-14H2
• InChIKey: BIAMDNVNEKGNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenoxy]ethanol
• Synonyms: 2-[4-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48907882
• LogD (pH = 7.4): 2.107088
• Log P: 3.3897016
• Molar Refractivity: 107.4655 cm^3
• Polarizability: 41.552242 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.85
• LOG S: -4.37
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7