{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}urea

• ChemBase ID: 497812
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNC(=O)N)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)CNC(=O)N
• InChI: InChI=1S/C17H21N5O2/c18-17(24)19-11-15(23)22-8-6-13(7-9-22)16-14(10-20-21-16)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,20,21)(H3,18,19,24)
• InChIKey: NGLRAJAAPBQIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethylurea
• Synonyms: N-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18355
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.042814493
• LogD (pH = 7.4): 0.042880077
• Log P: 0.04288098
• Molar Refractivity: 91.3032 cm^3
• Polarizability: 35.637794 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: 1.02
• LOG S: -2.46
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4