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

• ChemBase ID: 470574
• Molecular Formular: C24H24FN5O
• Molecular Mass: 417.4786632
• Monoisotopic Mass: 417.19648863
• SMILES: c12c(C(NC(=O)Cc3n[nH]c4c3cccc4)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C24H24FN5O/c1-24(2)12-21(27-23(31)11-20-17-8-3-4-9-19(17)28-29-20)18-14-26-30(22(18)13-24)16-7-5-6-15(25)10-16/h3-10,14,21H,11-13H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: JCHPYNABJKMWMX-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-(1H-indazol-3-yl)acetamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(1H-indazol-3-yl)acetamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0295024
• LogD (pH = 7.4): 4.0295644
• Log P: 4.0295863
• Molar Refractivity: 118.1553 cm^3
• Polarizability: 46.088276 Å^3
• Polar Surface Area: 75.6 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: 4.38
• LOG S: -6.88
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4