3-(morpholine-4-carbonyl)-1-propyl-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 535698
• Molecular Formular: C23H29F3N4O3
• Molecular Mass: 466.4965696
• Monoisotopic Mass: 466.21917547
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccccc1OC(F)(F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29F3N4O3/c1-2-9-30-19-8-7-17(27-15-16-5-3-4-6-20(16)33-23(24,25)26)14-18(19)21(28-30)22(31)29-10-12-32-13-11-29/h3-6,17,27H,2,7-15H2,1H3
• InChIKey: ICASJTFXTIAUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)-1-propyl-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)-1-propyl-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(4-morpholinylcarbonyl)-1-propyl-N-[2-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0797144
• LogD (pH = 7.4): 2.6300297
• Log P: 4.056691
• Molar Refractivity: 125.1065 cm^3
• Polarizability: 44.014236 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -5.62
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5