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

• ChemBase ID: 495593
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCc1nc(no1)c1ncccn1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCc1onc(n1)c1ncccn1)C
• InChI: InChI=1S/C15H18N8O2/c1-4-23-10(3)12(9(2)21-23)20-15(24)18-8-11-19-14(22-25-11)13-16-6-5-7-17-13/h5-7H,4,8H2,1-3H3,(H2,18,20,24)
• InChIKey: UUPVHDLHAUGROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.37816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1583408
• LogD (pH = 7.4): 1.1589761
• Log P: 1.1590289
• Molar Refractivity: 124.7936 cm^3
• Polarizability: 32.94958 Å^3
• Polar Surface Area: 123.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.94
• LOG S: -2.5
• Polar Surface Area: 123.65 Å^2
• Rotatable Bonds: 5