4-{2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 486494
• Molecular Formular: C16H21N7O2S
• Molecular Mass: 375.44864
• Monoisotopic Mass: 375.14774395
• SMILES: c1(nc(n(n1)CC)CCc1ccc(S(=O)(=O)NC)cc1)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1CCc1ccc(cc1)S(=O)(=O)NC)Cn1ncnc1
• InChI: InChI=1S/C16H21N7O2S/c1-3-23-16(20-15(21-23)10-22-12-18-11-19-22)9-6-13-4-7-14(8-5-13)26(24,25)17-2/h4-5,7-8,11-12,17H,3,6,9-10H2,1-2H3
• InChIKey: HTNWXRORPHOIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.359521
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1459348
• LogD (pH = 7.4): 1.1458912
• Log P: 1.1463315
• Molar Refractivity: 121.9031 cm^3
• Polarizability: 37.444195 Å^3
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -3.4
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 7