5-ethyl-4-({4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide

• ChemBase ID: 536532
• Molecular Formular: C18H21F3N4O2
• Molecular Mass: 382.3801496
• Monoisotopic Mass: 382.16166059
• SMILES: c1(cc(oc1CC)C(=O)N)CN1CC=C(c2cn(nc2)CC(F)(F)F)CC1
• Canonical SMILES: CCc1oc(cc1CN1CCC(=CC1)c1cnn(c1)CC(F)(F)F)C(=O)N
• InChI: InChI=1S/C18H21F3N4O2/c1-2-15-13(7-16(27-15)17(22)26)9-24-5-3-12(4-6-24)14-8-23-25(10-14)11-18(19,20)21/h3,7-8,10H,2,4-6,9,11H2,1H3,(H2,22,26)
• InChIKey: MBRFEZCPIWVASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-({4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-4-({4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)furan-2-carboxamide
• Synonyms: 5-ethyl-4-{[4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20382504
• LogD (pH = 7.4): 1.7939149
• Log P: 2.09082
• Molar Refractivity: 107.5788 cm^3
• Polarizability: 34.66683 Å^3
• Polar Surface Area: 77.29 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: 1.66
• LOG S: -3.4
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6