1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 835549
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C23H26N4O3/c1-3-27-20(14-16(2)25-27)23(29)26-12-4-6-18(15-26)22(28)24-19-10-8-17(9-11-19)21-7-5-13-30-21/h5,7-11,13-14,18H,3-4,6,12,15H2,1-2H3,(H,24,28)
• InChIKey: PPCADWADJMAVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-N-[4-(2-furyl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.477957
• LogD (pH = 7.4): 2.4780679
• Log P: 2.4780695
• Molar Refractivity: 127.0831 cm^3
• Polarizability: 44.264755 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -6.57
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4