N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4-sulfamoylbutanamide

• ChemBase ID: 365367
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N)CCCC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-18(15(20)7-3-10-23(16,21)22)12-13-5-2-6-14(11-13)19-9-4-8-17-19/h2,4-6,8-9,11H,3,7,10,12H2,1H3,(H2,16,21,22)
• InChIKey: JONPWVCJAAXRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4-sulfamoylbutanamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-4-sulfamoylbutanamide
• Synonyms: 4-(aminosulfonyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07124067
• LogD (pH = 7.4): 0.07127813
• Log P: 0.07129809
• Molar Refractivity: 88.3196 cm^3
• Polarizability: 34.988483 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