N-ethyl-N-methyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide

• ChemBase ID: 536381
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: n1(c(nn(c1=O)C)C1CN(S(=O)(=O)N(CC)C)CCC1)c1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C17H25N5O3S/c1-4-19(2)26(24,25)21-12-8-9-14(13-21)16-18-20(3)17(23)22(16)15-10-6-5-7-11-15/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3
• InChIKey: CZRTUVYUHFGWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-methyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
• IUPAC Traditional name: N-ethyl-N-methyl-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-sulfonamide
• Synonyms: N-ethyl-N-methyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2580231
• LogD (pH = 7.4): 1.2580242
• Log P: 1.2580243
• Molar Refractivity: 99.4978 cm^3
• Polarizability: 39.06188 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.85
• LOG S: -2.55
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3