2-chloro-4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol

• ChemBase ID: 477370
• Molecular Formular: C22H23ClFN3O
• Molecular Mass: 399.8889232
• Monoisotopic Mass: 399.15136827
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc(c(cc1)O)Cl)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H23ClFN3O/c1-22(2)10-19(25-12-14-6-7-21(28)18(23)8-14)17-13-26-27(20(17)11-22)16-5-3-4-15(24)9-16/h3-9,13,19,25,28H,10-12H2,1-2H3
• InChIKey: MECPDPIYPBJETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol
• IUPAC Traditional name: 2-chloro-4-({[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenol
• Synonyms: 2-chloro-4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6499653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.381262
• LogD (pH = 7.4): 3.9242558
• Log P: 4.1763234
• Molar Refractivity: 110.5194 cm^3
• Polarizability: 42.740158 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.86
• LOG S: -5.77
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4