1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 624901
• Molecular Formular: C23H30F3N5O2
• Molecular Mass: 465.5118096
• Monoisotopic Mass: 465.23515989
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(C(F)(F)F)ccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cccc(c1)C(F)(F)F)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H30F3N5O2/c1-30-20-6-5-18(28-15-16-3-2-4-17(13-16)23(24,25)26)14-19(20)21(29-30)22(32)27-7-8-31-9-11-33-12-10-31/h2-4,13,18,28H,5-12,14-15H2,1H3,(H,27,32)
• InChIKey: NHWMLUKJIKGUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-methyl-N-[2-(4-morpholinyl)ethyl]-5-{[3-(trifluoromethyl)benzyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2162178
• LogD (pH = 7.4): 0.5367227
• Log P: 2.4190662
• Molar Refractivity: 131.8597 cm^3
• Polarizability: 44.791576 Å^3
• Polar Surface Area: 71.42 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: 2.87
• LOG S: -4.68
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7