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

• ChemBase ID: 708924
• Molecular Formular: C24H25F3N4O2
• Molecular Mass: 458.4761096
• Monoisotopic Mass: 458.19296072
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1ccc(cc1)OC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C24H25F3N4O2/c1-28-23(32)22-20-13-18(29-14-16-7-10-19(11-8-16)33-24(25,26)27)9-12-21(20)31(30-22)15-17-5-3-2-4-6-17/h2-8,10-11,18,29H,9,12-15H2,1H3,(H,28,32)
• InChIKey: MOZHVDNDUHJLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1783085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7594079
• LogD (pH = 7.4): 3.005069
• Log P: 4.8966584
• Molar Refractivity: 126.4753 cm^3
• Polarizability: 44.337162 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.17
• LOG S: -6.29
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7