3-(1,3-dimethyl-1H-pyrazol-5-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea

• ChemBase ID: 389280
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: c1(n(nc(c1)C)C)NC(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H23N5O3S/c1-12-5-7-14(8-6-12)25(23,24)18-10-4-9-17-16(22)19-15-11-13(2)20-21(15)3/h5-8,11,18H,4,9-10H2,1-3H3,(H2,17,19,22)
• InChIKey: BBUFHJWQSZCMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-1H-pyrazol-5-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea
• IUPAC Traditional name: 3-(2,5-dimethylpyrazol-3-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea
• Synonyms: N-[3-({[(1,3-dimethyl-1H-pyrazol-5-yl)amino]carbonyl}amino)propyl]-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403422
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9538284
• LogD (pH = 7.4): 0.9540279
• Log P: 0.9544168
• Molar Refractivity: 108.2928 cm^3
• Polarizability: 37.047874 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.93
• LOG S: -3.51
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6