1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase ID: 450085
• Molecular Formular: C15H16F2N4O4
• Molecular Mass: 354.3087464
• Monoisotopic Mass: 354.11396145
• SMILES: C1(Oc2c(O1)cccc2NC(=O)NC(c1n(ncc1)C)COC)(F)F
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C15H16F2N4O4/c1-21-11(6-7-18-21)10(8-23-2)20-14(22)19-9-4-3-5-12-13(9)25-15(16,17)24-12/h3-7,10H,8H2,1-2H3,(H2,19,20,22)
• InChIKey: XWKRSNWTEUVPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• Synonyms: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.575958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2020895
• LogD (pH = 7.4): 2.2021616
• Log P: 2.2021904
• Molar Refractivity: 92.4384 cm^3
• Polarizability: 31.063066 Å^3
• Polar Surface Area: 86.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -3.79
• Polar Surface Area: 86.64 Å^2
• Rotatable Bonds: 5