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

• ChemBase ID: 578286
• Molecular Formular: C22H26F4N4O
• Molecular Mass: 438.4616528
• Monoisotopic Mass: 438.20427435
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(C(F)(F)F)ccc1F)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc(ccc1F)C(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26F4N4O/c1-2-30-19-8-6-16(12-17(19)20(28-30)21(31)29-9-3-4-10-29)27-13-14-11-15(22(24,25)26)5-7-18(14)23/h5,7,11,16,27H,2-4,6,8-10,12-13H2,1H3
• InChIKey: MAVFBJUMKWXOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8939444
• LogD (pH = 7.4): 2.5420907
• Log P: 3.7479055
• Molar Refractivity: 122.1688 cm^3
• Polarizability: 40.471344 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -6.49
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4