N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,5-dimethoxybenzamide

• ChemBase ID: 829357
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(ccc(c1)OC)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C)OC
• InChI: InChI=1S/C24H27N3O3/c1-15-10-16(2)12-17(11-15)27-22-7-5-6-21(20(22)14-25-27)26-24(28)19-13-18(29-3)8-9-23(19)30-4/h8-14,21H,5-7H2,1-4H3,(H,26,28)
• InChIKey: FXMXEBHEBMSMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,5-dimethoxybenzamide
• IUPAC Traditional name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,5-dimethoxybenzamide
• Synonyms: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.32216
• LogD (pH = 7.4): 4.3222394
• Log P: 4.322241
• Molar Refractivity: 118.2295 cm^3
• Polarizability: 44.948883 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.78
• LOG S: -6.59
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3