3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methylurea

• ChemBase ID: 634168
• Molecular Formular: C15H16F2N4O3
• Molecular Mass: 338.3093464
• Monoisotopic Mass: 338.11904683
• SMILES: C1(Oc2c(O1)cccc2NC(=O)N(Cc1cn(nc1)CC)C)(F)F
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1cccc2c1OC(O2)(F)F)C
• InChI: InChI=1S/C15H16F2N4O3/c1-3-21-9-10(7-18-21)8-20(2)14(22)19-11-5-4-6-12-13(11)24-15(16,17)23-12/h4-7,9H,3,8H2,1-2H3,(H,19,22)
• InChIKey: JLAKFQCGYGZWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methylurea
• IUPAC Traditional name: 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-1-methylurea
• Synonyms: N'-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.511163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8498063
• LogD (pH = 7.4): 2.849849
• Log P: 2.849882
• Molar Refractivity: 91.4925 cm^3
• Polarizability: 30.29607 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.06
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4