N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 388949
• Molecular Formular: C24H26FN3O3
• Molecular Mass: 423.4799432
• Monoisotopic Mass: 423.19581993
• SMILES: c12c(C(NC(=O)COc3c(OC)cccc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C24H26FN3O3/c1-24(2)12-19(27-23(29)15-31-22-10-5-4-9-21(22)30-3)18-14-26-28(20(18)13-24)17-8-6-7-16(25)11-17/h4-11,14,19H,12-13,15H2,1-3H3,(H,27,29)
• InChIKey: YUWVNNYZXOODPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.675736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8454907
• LogD (pH = 7.4): 3.8455634
• Log P: 3.8455663
• Molar Refractivity: 116.2156 cm^3
• Polarizability: 44.983444 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.62
• LOG S: -5.99
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5