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

• ChemBase ID: 688404
• Molecular Formular: C18H22ClN5O3
• Molecular Mass: 391.85198
• Monoisotopic Mass: 391.14111727
• SMILES: c1(n(ncc1)C1CCN(C(=O)COC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O3/c1-27-12-17(25)23-10-7-13(8-11-23)24-16(6-9-20-24)22-18(26)21-15-5-3-2-4-14(15)19/h2-6,9,13H,7-8,10-12H2,1H3,(H2,21,22,26)
• InChIKey: XBPDXEQGBFGDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3193679
• LogD (pH = 7.4): 1.319277
• Log P: 1.3194299
• Molar Refractivity: 115.19 cm^3
• Polarizability: 38.76247 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -4.68
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4