3-[2-(dimethylsulfamoyl)ethyl]-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase ID: 345240
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(n2cnnc2)ccc1CC
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCS(=O)(=O)N(C)C)n1cnnc1
• InChI: InChI=1S/C15H22N6O3S/c1-4-12-5-6-13(21-10-17-18-11-21)9-14(12)19-15(22)16-7-8-25(23,24)20(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,16,19,22)
• InChIKey: QFHRMDPCTJAFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylsulfamoyl)ethyl]-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(dimethylsulfamoyl)ethyl]-1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• Synonyms: 2-[({[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]amino}carbonyl)amino]-N,N-dimethylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2455792
• LogD (pH = 7.4): -0.2454456
• Log P: -0.24544351
• Molar Refractivity: 108.3163 cm^3
• Polarizability: 37.04428 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.84
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 6