N-{1-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 406778
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2occc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C22H24N4O4/c1-29-20(16-6-3-2-4-7-16)21(27)24-19-9-12-23-26(19)17-10-13-25(14-11-17)22(28)18-8-5-15-30-18/h2-9,12,15,17,20H,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: AQAIRMUWVKRMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-{2-[1-(furan-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• Synonyms: N-{1-[1-(2-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6584669
• LogD (pH = 7.4): 1.6585337
• Log P: 1.6585367
• Molar Refractivity: 122.6727 cm^3
• Polarizability: 41.957592 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.69
• LOG S: -5.33
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 5