N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-sulfamoylbutanamide

• ChemBase ID: 727127
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N)CCCC(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-18(15(20)8-5-9-23(16,21)22)11-13-10-17-19(12-13)14-6-3-2-4-7-14/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H2,16,21,22)
• InChIKey: UERVIRGNCZEVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-sulfamoylbutanamide
• IUPAC Traditional name: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-sulfamoylbutanamide
• Synonyms: 4-(aminosulfonyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07126646
• LogD (pH = 7.4): 0.07127845
• Log P: 0.07129809
• Molar Refractivity: 88.3196 cm^3
• Polarizability: 34.988766 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.92
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7