3-methyl-3-[3-(1H-pyrazol-1-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase ID: 647900
• Molecular Formular: C15H17F3N4OS
• Molecular Mass: 358.3818896
• Monoisotopic Mass: 358.10751684
• SMILES: C(=O)(Nc1cc(SC(F)(F)F)ccc1)N(CCCn1nccc1)C
• Canonical SMILES: O=C(N(CCCn1cccn1)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c1-21(8-4-10-22-9-3-7-19-22)14(23)20-12-5-2-6-13(11-12)24-15(16,17)18/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,20,23)
• InChIKey: DLHOAHLTPLFCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[3-(1H-pyrazol-1-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC Traditional name: 3-methyl-3-[3-(pyrazol-1-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• Synonyms: N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-N'-{3-[(trifluoromethyl)thio]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5828936
• LogD (pH = 7.4): 3.5830271
• Log P: 3.5830297
• Molar Refractivity: 100.2344 cm^3
• Polarizability: 32.477386 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.24
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7