1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 405648
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)NCCOc1nonc1C
• InChI: InChI=1S/C18H22N6O3/c1-12-5-4-6-15(9-12)11-24-16(10-13(2)21-24)20-18(25)19-7-8-26-17-14(3)22-27-23-17/h4-6,9-10H,7-8,11H2,1-3H3,(H2,19,20,25)
• InChIKey: HPAYOMMDDUIRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9457351
• LogD (pH = 7.4): 1.9462184
• Log P: 1.946225
• Molar Refractivity: 112.7242 cm^3
• Polarizability: 37.096645 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: 2.65
• LOG S: -4.16
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7