3-(1-butyl-1H-pyrazol-5-yl)-1-[2-(4-sulfamoylphenyl)ethyl]urea

• ChemBase ID: 419734
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)Nc1n(ncc1)CCCC)N
• Canonical SMILES: CCCCn1nccc1NC(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N5O3S/c1-2-3-12-21-15(9-11-19-21)20-16(22)18-10-8-13-4-6-14(7-5-13)25(17,23)24/h4-7,9,11H,2-3,8,10,12H2,1H3,(H2,17,23,24)(H2,18,20,22)
• InChIKey: FUNYEBFAOSHWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-pyrazol-5-yl)-1-[2-(4-sulfamoylphenyl)ethyl]urea
• IUPAC Traditional name: 3-(2-butylpyrazol-3-yl)-1-[2-(4-sulfamoylphenyl)ethyl]urea
• Synonyms: 4-[2-({[(1-butyl-1H-pyrazol-5-yl)amino]carbonyl}amino)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Log P: 1.561302
• Molar Refractivity: 108.0502 cm^3
• Polarizability: 37.196568 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.223479
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5612277
• LogD (pH = 7.4): 1.5607238

供应商提供(Chembridge)

• Log P: 1.62
• LOG S: -3.25
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3