3-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase ID: 401416
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(S(=O)(=O)N)ccc1C)C(C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C(C)C)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H22N6O3S/c1-9(2)13(14-17-8-18-21(14)4)20-15(22)19-12-7-11(25(16,23)24)6-5-10(12)3/h5-9,13H,1-4H3,(H2,16,23,24)(H2,19,20,22)
• InChIKey: DZUZIHOLTXEWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• Synonyms: 4-methyl-3-[({[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315659
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.215732
• LogD (pH = 7.4): 1.2153108
• Log P: 1.2157784
• Molar Refractivity: 107.2001 cm^3
• Polarizability: 36.27617 Å^3
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.02
• LOG S: -3.17
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 5