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

• ChemBase ID: 451704
• Molecular Formular: C18H22ClN5O3
• Molecular Mass: 391.85198
• Monoisotopic Mass: 391.14111727
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(O)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(O)C)Nc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O3/c1-12(25)17(26)23-10-7-13(8-11-23)24-16(6-9-20-24)22-18(27)21-15-5-3-2-4-14(15)19/h2-6,9,12-13,25H,7-8,10-11H2,1H3,(H2,21,22,27)
• InChIKey: NEDUTMYFUPKYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.832777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2450056
• LogD (pH = 7.4): 1.2449145
• Log P: 1.2450676
• Molar Refractivity: 114.9327 cm^3
• Polarizability: 38.693096 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.37
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 4