1-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase ID: 559421
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1n(C)ncc1c1ccccc1)C
• InChI: InChI=1S/C17H24N4O3S/c1-13(2)12-25(23,24)10-9-18-17(22)20-16-15(11-19-21(16)3)14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3,(H2,18,20,22)
• InChIKey: PFHJQVSYQSJCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(2-methyl-4-phenylpyrazol-3-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3416171
• LogD (pH = 7.4): 1.341647
• Log P: 1.3416481
• Molar Refractivity: 109.5159 cm^3
• Polarizability: 39.248116 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.76
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7