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

• ChemBase ID: 558832
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)CNC(=O)N)CC1)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-13-4-2-1-3-12(13)15-9-14(21-22-15)11-5-7-23(8-6-11)16(24)10-20-17(19)25/h1-4,9,11H,5-8,10H2,(H,21,22)(H3,19,20,25)
• InChIKey: FGBOIXQDOLYRCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205461
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0326961
• LogD (pH = 7.4): 1.0327749
• Log P: 1.032776
• Molar Refractivity: 95.736 cm^3
• Polarizability: 37.53362 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.45
• LOG S: -3.08
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4