N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 736425
• Molecular Formular: C14H18FN5O3S
• Molecular Mass: 355.3878232
• Monoisotopic Mass: 355.11143868
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2nc(nc2C)C)c(cc1)F)N
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H18FN5O3S/c1-9-18-10(2)20(19-9)7-3-6-17-14(21)12-8-11(24(16,22)23)4-5-13(12)15/h4-5,8H,3,6-7H2,1-2H3,(H,17,21)(H2,16,22,23)
• InChIKey: VRTRRRNWQGLETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09056355
• LogD (pH = 7.4): 0.08875031
• Log P: 0.09155066
• Molar Refractivity: 98.5044 cm^3
• Polarizability: 32.86558 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.66
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6