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

• ChemBase ID: 761049
• Molecular Formular: C22H27F3N4O2
• Molecular Mass: 436.4705896
• Monoisotopic Mass: 436.20861078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27F3N4O2/c1-2-29-19-9-8-16(13-18(19)20(27-29)21(30)28-10-3-4-11-28)26-14-15-6-5-7-17(12-15)31-22(23,24)25/h5-7,12,16,26H,2-4,8-11,13-14H2,1H3
• InChIKey: WGKDPJVUBGPMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.034453
• LogD (pH = 7.4): 2.3222666
• Log P: 4.158467
• Molar Refractivity: 119.049 cm^3
• Polarizability: 41.442726 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: 2.86
• LOG S: -5.95
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5