(benzylsulfamoyl)({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase ID: 697802
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n1c(n[nH]c1CCNS(=O)(=O)NCc1ccccc1)c1cnccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H18N6O2S/c23-25(24,19-11-13-5-2-1-3-6-13)18-10-8-15-20-16(22-21-15)14-7-4-9-17-12-14/h1-7,9,12,18-19H,8,10-11H2,(H,20,21,22)
• InChIKey: BQZIFVOFTLOXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC Traditional name: (benzylsulfamoyl)({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• Synonyms: N-benzyl-N'-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.982727
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.19453
• LogD (pH = 7.4): 1.1049545
• Log P: 1.2027277
• Molar Refractivity: 106.0023 cm^3
• Polarizability: 37.595245 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.37
• LOG S: -2.98
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6