3-(3,4-dimethoxyphenyl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propanamide

• ChemBase ID: 488265
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1cc(CCC(=O)NC2CC(C)(C)Cc3c2cnn3c2ccccc2)ccc1OC
• InChI: InChI=1S/C26H31N3O3/c1-26(2)15-21(20-17-27-29(22(20)16-26)19-8-6-5-7-9-19)28-25(30)13-11-18-10-12-23(31-3)24(14-18)32-4/h5-10,12,14,17,21H,11,13,15-16H2,1-4H3,(H,28,30)
• InChIKey: HOCKAXVUFXDCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propanamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)propanamide
• Synonyms: 3-(3,4-dimethoxyphenyl)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.30396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.307122
• LogD (pH = 7.4): 4.307197
• Log P: 4.307198
• Molar Refractivity: 125.8232 cm^3
• Polarizability: 49.009636 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.54
• LOG S: -6.57
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5