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

• ChemBase ID: 453218
• Molecular Formular: C24H28ClN5O
• Molecular Mass: 437.96502
• Monoisotopic Mass: 437.19823822
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCCc1ccccc1)Nc1ccccc1Cl
• InChI: InChI=1S/C24H28ClN5O/c25-21-10-4-5-11-22(21)27-24(31)28-23-12-15-26-30(23)20-13-17-29(18-14-20)16-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-12,15,20H,6,9,13-14,16-18H2,(H2,27,28,31)
• InChIKey: WVHADIZYSXYMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.844343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4262129
• LogD (pH = 7.4): 2.9015608
• Log P: 4.6008615
• Molar Refractivity: 138.434 cm^3
• Polarizability: 47.737995 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.16
• LOG S: -7.1
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7