1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 663131
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccnn1C(c1ccccc1)C)Cc1onc(n1)CC
• InChI: InChI=1S/C19H24N6O2/c1-4-16-21-18(27-23-16)13-24(5-2)19(26)22-17-11-12-20-25(17)14(3)15-9-7-6-8-10-15/h6-12,14H,4-5,13H2,1-3H3,(H,22,26)
• InChIKey: MJFINYLUVJERBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-(1-phenylethyl)pyrazol-3-yl]urea
• Synonyms: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1813936
• LogD (pH = 7.4): 3.1814487
• Log P: 3.1814501
• Molar Refractivity: 115.1348 cm^3
• Polarizability: 38.36342 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.87
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7