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

• ChemBase ID: 745244
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1c(c(OC)ccc1)O)CC(C2)(C)C
• Canonical SMILES: COc1cccc(c1O)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O2/c1-23(2)11-19(25-13-15-5-4-6-21(29-3)22(15)28)18-14-26-27(20(18)12-23)17-9-7-16(24)8-10-17/h4-10,14,19,25,28H,11-13H2,1-3H3
• InChIKey: BYHJFTJFZQPUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.666728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2696371
• LogD (pH = 7.4): 2.6224132
• Log P: 3.6837454
• Molar Refractivity: 112.1778 cm^3
• Polarizability: 43.372086 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.98
• LOG S: -4.79
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4