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

• ChemBase ID: 327287
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2n(cnn2)CCC)ccc1)NC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C14H20N6O3S/c1-3-7-20-10-17-19-13(20)9-16-14(21)18-11-5-4-6-12(8-11)24(22,23)15-2/h4-6,8,10,15H,3,7,9H2,1-2H3,(H2,16,18,21)
• InChIKey: ZDFHHWCBBJPMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032755
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.24761187
• LogD (pH = 7.4): -0.24837884
• Log P: -0.24748215
• Molar Refractivity: 92.8289 cm^3
• Polarizability: 34.529205 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: 0.0
• LOG S: -3.08
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6