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

• ChemBase ID: 860063
• Molecular Formular: C24H28ClN5O
• Molecular Mass: 437.96502
• Monoisotopic Mass: 437.19823822
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)CC)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C24H28ClN5O/c1-2-18-7-9-19(10-8-18)17-29-15-12-20(13-16-29)30-23(11-14-26-30)28-24(31)27-22-6-4-3-5-21(22)25/h3-11,14,20H,2,12-13,15-17H2,1H3,(H2,27,28,31)
• InChIKey: DEFUGTFZIBUBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.836814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9374521
• LogD (pH = 7.4): 3.6483014
• Log P: 4.94912
• Molar Refractivity: 138.7202 cm^3
• Polarizability: 47.73333 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.67
• LOG S: -7.01
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5