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

• ChemBase ID: 314153
• Molecular Formular: C23H29F4N5O2
• Molecular Mass: 483.5022728
• Monoisotopic Mass: 483.22573807
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(C(F)(F)F)cc(c1)F)C(=O)NCCN1CCOCC1
• Canonical SMILES: Fc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)NCCN2CCOCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C23H29F4N5O2/c1-31-20-3-2-18(29-14-15-10-16(23(25,26)27)12-17(24)11-15)13-19(20)21(30-31)22(33)28-4-5-32-6-8-34-9-7-32/h10-12,18,29H,2-9,13-14H2,1H3,(H,28,33)
• InChIKey: PTMIGCACNZGUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0012767
• LogD (pH = 7.4): 0.9246663
• Log P: 2.561768
• Molar Refractivity: 132.0761 cm^3
• Polarizability: 44.572735 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: 3.01
• LOG S: -5.02
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7