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

• ChemBase ID: 822041
• Molecular Formular: C20H24ClN5O2
• Molecular Mass: 401.88986
• Monoisotopic Mass: 401.16185271
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC=C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN5O2/c1-2-3-8-19(27)25-13-10-15(11-14-25)26-18(9-12-22-26)24-20(28)23-17-7-5-4-6-16(17)21/h2,4-7,9,12,15H,1,3,8,10-11,13-14H2,(H2,23,24,28)
• InChIKey: PWNBUVFDHSOCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.455376 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7791743
• LogD (pH = 7.4): 2.7790837
• Log P: 2.7792366
• Molar Refractivity: 122.6096 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -6.13