N-benzyl-N,1-dimethyl-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 738227
• Molecular Formular: C25H27F3N4O
• Molecular Mass: 456.5032896
• Monoisotopic Mass: 456.21369616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1cccc(c1)C(F)(F)F)C)Cc1ccccc1
• InChI: InChI=1S/C25H27F3N4O/c1-31(16-17-7-4-3-5-8-17)24(33)23-21-14-20(11-12-22(21)32(2)30-23)29-15-18-9-6-10-19(13-18)25(26,27)28/h3-10,13,20,29H,11-12,14-16H2,1-2H3
• InChIKey: DPMYDFQZQXJYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N,1-dimethyl-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-N,1-dimethyl-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-benzyl-N,1-dimethyl-5-{[3-(trifluoromethyl)benzyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4348072
• LogD (pH = 7.4): 2.6970077
• Log P: 4.5670714
• Molar Refractivity: 134.2754 cm^3
• Polarizability: 45.42668 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -6.6
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6