3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase ID: 763922
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: n1[nH]c2c(c1CCC(=O)NCCc1cc(C(F)(F)F)ccc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)14-5-3-4-13(12-14)10-11-23-18(26)9-8-17-15-6-1-2-7-16(15)24-25-17/h3-5,12H,1-2,6-11H2,(H,23,26)(H,24,25)
• InChIKey: VZYYRDOJYVQSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide
• Synonyms: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7575326
• LogD (pH = 7.4): 3.7577243
• Log P: 3.757727
• Molar Refractivity: 94.8041 cm^3
• Polarizability: 34.673367 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.6
• LOG S: -4.94
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7