3-(1-ethyl-1H-pyrazol-4-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea

• ChemBase ID: 852369
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)Nc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)NC(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H23N5O3S/c1-3-21-12-14(11-18-21)20-16(22)17-9-4-10-19-25(23,24)15-7-5-13(2)6-8-15/h5-8,11-12,19H,3-4,9-10H2,1-2H3,(H2,17,20,22)
• InChIKey: YJKHXWSMZCLSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-4-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea
• IUPAC Traditional name: 3-(1-ethylpyrazol-4-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea
• Synonyms: N-[3-({[(1-ethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)propyl]-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.363524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0905381
• LogD (pH = 7.4): 1.0901424
• Log P: 1.0905635
• Molar Refractivity: 109.1966 cm^3
• Polarizability: 37.124187 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7