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

• ChemBase ID: 400209
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H27N3O3/c1-15-11-12-17(13-16(15)2)27-21-9-6-8-20(19(21)14-25-27)26-24(28)18-7-5-10-22(29-3)23(18)30-4/h5,7,10-14,20H,6,8-9H2,1-4H3,(H,26,28)
• InChIKey: HFJDXVYYUMGPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805953
• 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: 44.94966 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: 4.38
• LOG S: -6.37
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3