3-[(2-fluoroethyl)sulfamoyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide

• ChemBase ID: 485653
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2cn(nc2)C)CC)ccc1)NCCF
• Canonical SMILES: FCCNS(=O)(=O)c1cccc(c1)C(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C16H21FN4O3S/c1-3-15(13-10-18-21(2)11-13)20-16(22)12-5-4-6-14(9-12)25(23,24)19-8-7-17/h4-6,9-11,15,19H,3,7-8H2,1-2H3,(H,20,22)
• InChIKey: DOUJEYFAFVOOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluoroethyl)sulfamoyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide
• IUPAC Traditional name: 3-[(2-fluoroethyl)sulfamoyl]-N-[1-(1-methylpyrazol-4-yl)propyl]benzamide
• Synonyms: 3-{[(2-fluoroethyl)amino]sulfonyl}-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.375424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1695616
• LogD (pH = 7.4): 1.1656406
• Log P: 1.1696894
• Molar Refractivity: 104.1467 cm^3
• Polarizability: 35.60635 Å^3
• Polar Surface Area: 93.09 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: 1.27
• LOG S: -2.97
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7