3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea

• ChemBase ID: 616217
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)Nc1nnn(c1)C
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H20N6O3S/c1-11-4-6-12(7-5-11)24(22,23)16-9-3-8-15-14(21)17-13-10-20(2)19-18-13/h4-7,10,16H,3,8-9H2,1-2H3,(H2,15,17,21)
• InChIKey: ZIULVGILALTAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea
• IUPAC Traditional name: 3-(1-methyl-1,2,3-triazol-4-yl)-1-[3-(4-methylbenzenesulfonamido)propyl]urea
• Synonyms: 4-methyl-N-[3-({[(1-methyl-1H-1,2,3-triazol-4-yl)amino]carbonyl}amino)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.289973
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9473308
• LogD (pH = 7.4): 0.94683355
• Log P: 0.94733727
• Molar Refractivity: 103.1185 cm^3
• Polarizability: 34.461708 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.24
• LOG S: -3.29
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6