3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase ID: 344415
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1cn(nc1)C)N
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-19-11-13(10-18-19)4-7-15(20)17-9-8-12-2-5-14(6-3-12)23(16,21)22/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,17,20)(H2,16,21,22)
• InChIKey: IJHKSHXWPFLSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5192108
• LogD (pH = 7.4): 0.5187433
• Log P: 0.5193214
• Molar Refractivity: 99.1144 cm^3
• Polarizability: 34.21923 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.37
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 7