1-(2-methoxyphenyl)-3-{1-[1-(2-phenoxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 535802
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: c1(n(ncc1)C1CCN(C(=O)COc2ccccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-32-21-10-6-5-9-20(21)26-24(31)27-22-11-14-25-29(22)18-12-15-28(16-13-18)23(30)17-33-19-7-3-2-4-8-19/h2-11,14,18H,12-13,15-17H2,1H3,(H2,26,27,31)
• InChIKey: FDXGECPDSSHSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-{1-[1-(2-phenoxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(2-methoxyphenyl)-3-{2-[1-(2-phenoxyacetyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(2-methoxyphenyl)-N'-{1-[1-(phenoxyacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2486765
• LogD (pH = 7.4): 2.2485414
• Log P: 2.248739
• Molar Refractivity: 136.3571 cm^3
• Polarizability: 47.07715 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.39
• LOG S: -5.68
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6