3-[1-(2,5-difluorophenyl)cyclopropyl]-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 398823
• Molecular Formular: C17H20F2N4O
• Molecular Mass: 334.3637064
• Monoisotopic Mass: 334.16051772
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NC1(CC1)c1cc(F)ccc1F)C
• InChI: InChI=1S/C17H20F2N4O/c1-4-23-11(3)15(10(2)22-23)20-16(24)21-17(7-8-17)13-9-12(18)5-6-14(13)19/h5-6,9H,4,7-8H2,1-3H3,(H2,20,21,24)
• InChIKey: SFIYLRWQTXZOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,5-difluorophenyl)cyclopropyl]-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC Traditional name: 3-[1-(2,5-difluorophenyl)cyclopropyl]-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)urea
• Synonyms: N-[1-(2,5-difluorophenyl)cyclopropyl]-N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.365726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6152081
• LogD (pH = 7.4): 2.615843
• Log P: 2.6158965
• Molar Refractivity: 100.0338 cm^3
• Polarizability: 32.245476 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.1
• LOG S: -4.29
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4