3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 824471
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Nc1ccccc1OCC1CCCO1)C
• InChI: InChI=1S/C20H28N4O3/c1-4-24-15(3)17(14(2)23-24)12-21-20(25)22-18-9-5-6-10-19(18)27-13-16-8-7-11-26-16/h5-6,9-10,16H,4,7-8,11-13H2,1-3H3,(H2,21,22,25)
• InChIKey: JDRVYHWRSXIVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.967745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2001328
• LogD (pH = 7.4): 2.2020414
• Log P: 2.2020772
• Molar Refractivity: 117.2181 cm^3
• Polarizability: 39.73158 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.64
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7