N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide

• ChemBase ID: 328345
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)c4ccc(cc4)OC)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H26N4O4/c1-15-14-20(16(2)31-15)23(29)26-12-9-18(10-13-26)27-21(8-11-24-27)25-22(28)17-4-6-19(30-3)7-5-17/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,25,28)
• InChIKey: IMDJSYGYJRHCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide
• IUPAC Traditional name: N-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-methoxybenzamide
• Synonyms: N-{1-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8144455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.071783
• LogD (pH = 7.4): 2.0718524
• Log P: 2.0718534
• Molar Refractivity: 129.417 cm^3
• Polarizability: 43.60693 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.92
• LOG S: -5.95
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4