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

• ChemBase ID: 568885
• Molecular Formular: C23H24F3N5O2
• Molecular Mass: 459.4641696
• Monoisotopic Mass: 459.18820969
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(OC(F)(F)F)ccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cccc(c1)OC(F)(F)F)C)NCc1ccncc1
• InChI: InChI=1S/C23H24F3N5O2/c1-31-20-6-5-17(28-14-16-3-2-4-18(11-16)33-23(24,25)26)12-19(20)21(30-31)22(32)29-13-15-7-9-27-10-8-15/h2-4,7-11,17,28H,5-6,12-14H2,1H3,(H,29,32)
• InChIKey: UFLLUUDOCURBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44478822
• LogD (pH = 7.4): 1.8391702
• Log P: 3.6789858
• Molar Refractivity: 124.3184 cm^3
• Polarizability: 43.489735 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.08
• LOG S: -6.05
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7