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

• ChemBase ID: 680064
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: S(=O)(=O)(NC(c1cn(nc1)C)CC)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C16H21FN4O3S/c1-3-15(13-10-19-21(2)11-13)20-25(23,24)14-6-4-5-12(9-14)16(22)18-8-7-17/h4-6,9-11,15,20H,3,7-8H2,1-2H3,(H,18,22)
• InChIKey: PGKYNJLKYXJWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.858937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1695971
• LogD (pH = 7.4): 1.1683536
• Log P: 1.1696894
• Molar Refractivity: 104.1467 cm^3
• Polarizability: 35.606247 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: 0.96
• LOG S: -2.71
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7