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

• ChemBase ID: 533640
• Molecular Formular: C21H28ClN5O2
• Molecular Mass: 417.93232
• Monoisotopic Mass: 417.19315284
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(CC)CC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)CC
• InChI: InChI=1S/C21H28ClN5O2/c1-3-15(4-2)20(28)26-13-10-16(11-14-26)27-19(9-12-23-27)25-21(29)24-18-8-6-5-7-17(18)22/h5-9,12,15-16H,3-4,10-11,13-14H2,1-2H3,(H2,24,25,29)
• InChIKey: KZGPRUZXOLGZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6261482
• LogD (pH = 7.4): 3.626058
• Log P: 3.626211
• Molar Refractivity: 127.14 cm^3
• Polarizability: 43.53646 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -6.44
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4