3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea

• ChemBase ID: 849636
• Molecular Formular: C16H24N6O3S
• Molecular Mass: 380.46516
• Monoisotopic Mass: 380.16305966
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCn2nc(cc2C)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C16H24N6O3S/c1-12-10-13(2)22(19-12)9-8-17-16(23)18-14-6-5-7-15(11-14)20-26(24,25)21(3)4/h5-7,10-11,20H,8-9H2,1-4H3,(H2,17,18,23)
• InChIKey: LPOWXSORVAUCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea
• IUPAC Traditional name: 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea
• Synonyms: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.729096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.023053808
• LogD (pH = 7.4): 0.025817966
• Log P: 0.02603605
• Molar Refractivity: 112.4793 cm^3
• Polarizability: 38.6792 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.2
• LOG S: -3.0
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5