1-[2-(4-fluorobenzenesulfonyl)ethyl]-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]urea

• ChemBase ID: 693669
• Molecular Formular: C15H19FN4O3S
• Molecular Mass: 354.3997632
• Monoisotopic Mass: 354.11618971
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)Nc1cn(nc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)C(C)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN4O3S/c1-11(2)20-10-13(9-18-20)19-15(21)17-7-8-24(22,23)14-5-3-12(16)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H2,17,19,21)
• InChIKey: MBMMOVZOUMHLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorobenzenesulfonyl)ethyl]-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]urea
• IUPAC Traditional name: 1-[2-(4-fluorobenzenesulfonyl)ethyl]-3-(1-isopropylpyrazol-4-yl)urea
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-N'-(1-isopropyl-1H-pyrazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Polarizability: 33.95453 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.408445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.239231
• LogD (pH = 7.4): 1.2392097
• Log P: 1.2392503
• Molar Refractivity: 100.3776 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.07