3-[2-(propane-2-sulfonyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea

• ChemBase ID: 512607
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(CCNC(=O)Nc1ccc(c2c[nH]nc2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1c[nH]nc1)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C15H20N4O3S/c1-11(2)23(21,22)8-7-16-15(20)19-14-5-3-12(4-6-14)13-9-17-18-10-13/h3-6,9-11H,7-8H2,1-2H3,(H,17,18)(H2,16,19,20)
• InChIKey: OSEHUUGLBAPQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propane-2-sulfonyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(propane-2-sulfonyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• Synonyms: N-[2-(isopropylsulfonyl)ethyl]-N'-[4-(1H-pyrazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.80986667
• LogD (pH = 7.4): 0.8099485
• Log P: 0.80995
• Molar Refractivity: 90.3868 cm^3
• Polarizability: 35.643124 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -2.92
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6