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

• ChemBase ID: 646635
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: n1(c2c(C(NC(=O)c3c(c(c(cc3)OC)OC)OC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H31N3O4/c1-16-9-7-8-10-20(16)29-21-14-26(2,3)13-19(18(21)15-27-29)28-25(30)17-11-12-22(31-4)24(33-6)23(17)32-5/h7-12,15,19H,13-14H2,1-6H3,(H,28,30)
• InChIKey: ZXLOVQQNWVJKPM-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]-2,3,4-trimethoxybenzamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2,3,4-trimethoxybenzamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3,4-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2381387
• LogD (pH = 7.4): 4.238213
• Log P: 4.238214
• Molar Refractivity: 128.6752 cm^3
• Polarizability: 49.38909 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.58
• LOG S: -6.75
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 3