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

• ChemBase ID: 575533
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1(c2c(C(NC(=O)Cc3ccc(cc3)OC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C25H29N3O2/c1-17-7-5-6-8-22(17)28-23-15-25(2,3)14-21(20(23)16-26-28)27-24(29)13-18-9-11-19(30-4)12-10-18/h5-12,16,21H,13-15H2,1-4H3,(H,27,29)
• InChIKey: UPQVJAALZRVSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5336466
• LogD (pH = 7.4): 4.533721
• Log P: 4.533722
• Molar Refractivity: 119.8002 cm^3
• Polarizability: 46.42325 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.97
• LOG S: -6.52
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4