1-(2-chlorophenyl)-3-[1-(1-cyclooctylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 863943
• Molecular Formular: C23H32ClN5O
• Molecular Mass: 429.98608
• Monoisotopic Mass: 429.22953835
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCCCCC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCCCCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C23H32ClN5O/c24-20-10-6-7-11-21(20)26-23(30)27-22-12-15-25-29(22)19-13-16-28(17-14-19)18-8-4-2-1-3-5-9-18/h6-7,10-12,15,18-19H,1-5,8-9,13-14,16-17H2,(H2,26,27,30)
• InChIKey: OSMULVRICOSSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4805645
• LogD (pH = 7.4): 2.236908
• Log P: 4.531972
• Molar Refractivity: 134.6816 cm^3
• Polarizability: 46.70218 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.74
• LOG S: -6.77
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4