1-(2-chloro-5-sulfamoylphenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase ID: 689563
• Molecular Formular: C15H20ClN5O3S
• Molecular Mass: 385.869
• Monoisotopic Mass: 385.09753821
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CCc2c([nH]nc2C)C)C)c(cc1)Cl)N
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20ClN5O3S/c1-9-12(10(2)20-19-9)6-7-21(3)15(22)18-14-8-11(25(17,23)24)4-5-13(14)16/h4-5,8H,6-7H2,1-3H3,(H,18,22)(H,19,20)(H2,17,23,24)
• InChIKey: QGFASFRFAJVQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-sulfamoylphenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC Traditional name: 1-(2-chloro-5-sulfamoylphenyl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• Synonyms: 4-chloro-3-({[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.56098
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1796619
• LogD (pH = 7.4): 1.1803982
• Log P: 1.1830881
• Molar Refractivity: 99.15 cm^3
• Polarizability: 37.232494 Å^3
• Polar Surface Area: 121.18 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: 0.49
• LOG S: -2.43
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 5