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

• ChemBase ID: 551624
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCc2c([nH]nc2C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20N4O3S/c1-10-14(11(2)19-18-10)8-9-16-15(20)17-12-4-6-13(7-5-12)23(3,21)22/h4-7H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
• InChIKey: CYMGUSQJSYREEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.714585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.58625185
• LogD (pH = 7.4): 0.5896002
• Log P: 0.5896451
• Molar Refractivity: 91.2942 cm^3
• Polarizability: 34.133415 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.3
• LOG S: -2.76
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5