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

• ChemBase ID: 705873
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1ccccc1)C)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-20(21-8-4-3-5-9-21)13-17-30-18-14-22(15-19-30)31-25(12-16-27-31)29-26(32)28-23-10-6-7-11-24(23)33-2/h3-12,16,20,22H,13-15,17-19H2,1-2H3,(H2,28,29,32)
• InChIKey: GWJCPJWOGOXZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.74281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8863
• LogD (pH = 7.4): 2.2317379
• Log P: 4.0754795
• Molar Refractivity: 144.641 cm^3
• Polarizability: 50.22325 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.31
• LOG S: -6.7
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7