3-ethyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase ID: 532370
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(Nc1c(OCC=C)cccc1)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N(Cc1cnn(c1)CC)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-11-24-17-10-8-7-9-16(17)20-18(23)21(5-2)13-15-12-19-22(6-3)14-15/h4,7-10,12,14H,1,5-6,11,13H2,2-3H3,(H,20,23)
• InChIKey: DXNAQVVPPYHRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC Traditional name: 3-ethyl-3-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• Synonyms: N'-[2-(allyloxy)phenyl]-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.849393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7642152
• LogD (pH = 7.4): 2.7642748
• Log P: 2.7642903
• Molar Refractivity: 108.0302 cm^3
• Polarizability: 35.987362 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.68
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8