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

• ChemBase ID: 857576
• Molecular Formular: C23H32ClN5O
• Molecular Mass: 429.98608
• Monoisotopic Mass: 429.22953835
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCC1CCCC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCCC1CCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C23H32ClN5O/c24-20-9-3-4-10-21(20)26-23(30)27-22-11-14-25-29(22)19-12-16-28(17-13-19)15-5-8-18-6-1-2-7-18/h3-4,9-11,14,18-19H,1-2,5-8,12-13,15-17H2,(H2,26,27,30)
• InChIKey: LOHOOAVDZJTPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.850239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3862468
• LogD (pH = 7.4): 2.7368593
• Log P: 4.5900598
• Molar Refractivity: 134.8884 cm^3
• Polarizability: 46.70218 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: 4.83
• LOG S: -7.05
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7