3-ethyl-1-[4-(propylsulfamoyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase ID: 756287
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(CCn2nccc2)CC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N(CCn1cccn1)CC
• InChI: InChI=1S/C17H25N5O3S/c1-3-10-19-26(24,25)16-8-6-15(7-9-16)20-17(23)21(4-2)13-14-22-12-5-11-18-22/h5-9,11-12,19H,3-4,10,13-14H2,1-2H3,(H,20,23)
• InChIKey: YVQVVWJVGRZUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[4-(propylsulfamoyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC Traditional name: 3-ethyl-1-[4-(propylsulfamoyl)phenyl]-3-[2-(pyrazol-1-yl)ethyl]urea
• Synonyms: 4-[({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6200485
• LogD (pH = 7.4): 1.6195706
• Log P: 1.6201888
• Molar Refractivity: 113.4593 cm^3
• Polarizability: 39.10619 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.92
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8