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

• ChemBase ID: 859621
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: n1(c2c(C(NC(=O)Cc3cc(c(cc3)OC)OC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H31N3O3/c1-17-8-6-7-9-21(17)29-22-15-26(2,3)14-20(19(22)16-27-29)28-25(30)13-18-10-11-23(31-4)24(12-18)32-5/h6-12,16,20H,13-15H2,1-5H3,(H,28,30)
• InChIKey: XAZJKHDGYMBFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.375975
• LogD (pH = 7.4): 4.37605
• Log P: 4.376051
• Molar Refractivity: 126.2634 cm^3
• Polarizability: 48.929813 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: 4.71
• LOG S: -6.59
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4