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

• ChemBase ID: 836894
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C(n2nccc2)C)cc1)N
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N4O3S/c1-10(17-8-2-7-16-17)13(18)15-9-11-3-5-12(6-4-11)21(14,19)20/h2-8,10H,9H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: SKJNYWUCYVBVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1949783
• LogD (pH = 7.4): 0.19450383
• Log P: 0.19509077
• Molar Refractivity: 89.0293 cm^3
• Polarizability: 30.632277 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.28
• LOG S: -2.37
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5