N-(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

• ChemBase ID: 676969
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(c(c2)C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1oc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-17-15-21(31-18(17)2)16-27-13-10-20(11-14-27)28-22(9-12-25-28)26-24(29)23(30-3)19-7-5-4-6-8-19/h4-9,12,15,20,23H,10-11,13-14,16H2,1-3H3,(H,26,29)
• InChIKey: DCJKICJJYWAIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxy-2-phenylacetamide
• Synonyms: N-(1-{1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.0
• LOG S: -5.54
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 0.26177704
• LogD (pH = 7.4): 2.030922
• Log P: 3.0149238
• Molar Refractivity: 132.5345 cm^3
• Polarizability: 45.89408 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.7077055
• H Acceptors: 4
• H Donor: 1