3-ethyl-1-[2-(ethylsulfanyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase ID: 545029
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: C(=O)(Nc1c(SCC)cccc1)N(CCn1nccc1)CC
• Canonical SMILES: CCSc1ccccc1NC(=O)N(CCn1cccn1)CC
• InChI: InChI=1S/C16H22N4OS/c1-3-19(12-13-20-11-7-10-17-20)16(21)18-14-8-5-6-9-15(14)22-4-2/h5-11H,3-4,12-13H2,1-2H3,(H,18,21)
• InChIKey: KHYRAROJBPDILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[2-(ethylsulfanyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC Traditional name: 3-ethyl-1-[2-(ethylsulfanyl)phenyl]-3-[2-(pyrazol-1-yl)ethyl]urea
• Synonyms: N-ethyl-N'-[2-(ethylthio)phenyl]-N-[2-(1H-pyrazol-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7922661
• LogD (pH = 7.4): 2.7923934
• Log P: 2.7923987
• Molar Refractivity: 104.6888 cm^3
• Polarizability: 34.998444 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: 2.57
• LOG S: -3.72
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7