N,N-diethyl-3-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 672480
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)CC)ccc1)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1n[nH]c(=O)[nH]1)CC
• InChI: InChI=1S/C15H21N5O4S/c1-3-20(4-2)14(21)11-6-5-7-12(10-11)25(23,24)16-9-8-13-17-15(22)19-18-13/h5-7,10,16H,3-4,8-9H2,1-2H3,(H2,17,18,19,22)
• InChIKey: PVLQWRNXAJLRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N,N-diethyl-3-{[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N,N-diethyl-3-({[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.534292
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.19267395
• LogD (pH = 7.4): 0.16463484
• Log P: 0.19304433
• Molar Refractivity: 92.7875 cm^3
• Polarizability: 35.63486 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.8
• LOG S: -2.51
• Polar Surface Area: 128.02 Å^2
• Rotatable Bonds: 7