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

• ChemBase ID: 385529
• Molecular Formular: C23H28F4N4O2
• Molecular Mass: 468.4876328
• Monoisotopic Mass: 468.21483904
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(C(F)(F)F)ccc1F)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cc(ccc1F)C(F)(F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H28F4N4O2/c1-2-7-31-20-6-4-17(28-14-15-12-16(23(25,26)27)3-5-19(15)24)13-18(20)21(29-31)22(32)30-8-10-33-11-9-30/h3,5,12,17,28H,2,4,6-11,13-14H2,1H3
• InChIKey: AMECORGLXDQJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7922584
• LogD (pH = 7.4): 2.4404562
• Log P: 3.64613
• Molar Refractivity: 128.2263 cm^3
• Polarizability: 43.04573 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -5.98
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4