1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase ID: 346620
• Molecular Formular: C15H18F2N4O2
• Molecular Mass: 324.3258264
• Monoisotopic Mass: 324.13978228
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H18F2N4O2/c1-8-6-11(23-14(16)17)4-5-13(8)19-15(22)18-7-12-9(2)20-21-10(12)3/h4-6,14H,7H2,1-3H3,(H,20,21)(H2,18,19,22)
• InChIKey: WWUQXPQXMNMRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC Traditional name: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• Synonyms: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3
• Log P: 2.19
• LOG S: -3.44
• Polar Surface Area: 79.04 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.133308
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7403579
• LogD (pH = 7.4): 2.7431479
• Log P: 2.7431836
• Molar Refractivity: 84.0489 cm^3
• Polarizability: 30.106672 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5