3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 746914
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCc2c(n(nc2)CC)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NCc1cnn(c1C)CC
• InChI: InChI=1S/C17H25N5O3S/c1-4-10-20-26(24,25)16-8-6-15(7-9-16)21-17(23)18-11-14-12-19-22(5-2)13(14)3/h6-9,12,20H,4-5,10-11H2,1-3H3,(H2,18,21,23)
• InChIKey: XOSUTGVHBFUAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[4-(propylsulfamoyl)phenyl]urea
• Synonyms: 4-[({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.196245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5185938
• LogD (pH = 7.4): 1.5182089
• Log P: 1.5188264
• Molar Refractivity: 114.2359 cm^3
• Polarizability: 38.94859 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.34
• LOG S: -3.96
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7