3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 442960
• Molecular Formular: C22H27F3N4O2
• Molecular Mass: 436.4705896
• Monoisotopic Mass: 436.20861078
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N4O2/c1-3-29-19(13-15(2)27-29)21(31)28-12-4-5-16(14-28)6-11-20(30)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,13,16H,3-6,11-12,14H2,1-2H3,(H,26,30)
• InChIKey: AEEVWTOOJLACAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2035499
• LogD (pH = 7.4): 3.203661
• Log P: 3.2036624
• Molar Refractivity: 124.7828 cm^3
• Polarizability: 41.2394 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -7.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5