3-(1-benzyl-1H-pyrazol-5-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase ID: 426992
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1c(onc1CCNC(=O)Nc1n(ncc1)Cc1ccccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H22N6O3/c26-19(20-10-8-16-22-18(28-24-16)15-7-4-12-27-15)23-17-9-11-21-25(17)13-14-5-2-1-3-6-14/h1-3,5-6,9,11,15H,4,7-8,10,12-13H2,(H2,20,23,26)
• InChIKey: IBRINRAGSZZBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-pyrazol-5-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC Traditional name: 3-(2-benzylpyrazol-3-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• Synonyms: N-(1-benzyl-1H-pyrazol-5-yl)-N'-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0475497
• LogD (pH = 7.4): 2.0476093
• Log P: 2.0476105
• Molar Refractivity: 114.8829 cm^3
• Polarizability: 38.444305 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.88
• LOG S: -2.74
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7