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

• ChemBase ID: 593165
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: N1(C(=O)CNC(=O)N)C(CCn2nccc2)CCCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C13H21N5O2/c14-13(20)15-10-12(19)18-8-2-1-4-11(18)5-9-17-7-3-6-16-17/h3,6-7,11H,1-2,4-5,8-10H2,(H3,14,15,20)
• InChIKey: RMTLZXJCSTVTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)urea
• IUPAC Traditional name: 2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethylurea
• Synonyms: N-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8222272
• LogD (pH = 7.4): -0.82209283
• Log P: -0.8220911
• Molar Refractivity: 85.4095 cm^3
• Polarizability: 28.429834 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.37
• LOG S: -2.23
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5