3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[3-(sulfamoylmethyl)phenyl]urea

• ChemBase ID: 688449
• Molecular Formular: C15H20ClN5O3S
• Molecular Mass: 385.869
• Monoisotopic Mass: 385.09753821
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Nc1cc(CS(=O)(=O)N)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CS(=O)(=O)N)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H20ClN5O3S/c1-10-14(16)11(2)21(20-10)7-6-18-15(22)19-13-5-3-4-12(8-13)9-25(17,23)24/h3-5,8H,6-7,9H2,1-2H3,(H2,17,23,24)(H2,18,19,22)
• InChIKey: GTJPKZGVZFQIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[3-(sulfamoylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1-[3-(sulfamoylmethyl)phenyl]urea
• Synonyms: 1-{3-[({[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.943949
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.63327616
• LogD (pH = 7.4): 0.6336941
• Log P: 0.6338108
• Molar Refractivity: 108.7781 cm^3
• Polarizability: 37.27688 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -3.29
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 6