5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 397339
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: c1(n(nc(n1)CCOC)CCc1ccccc1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: COCCc1nn(c(n1)[C@@H]1CCCN1S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H26N4O3S/c1-25-14-11-17-19-18(16-9-6-12-22(16)26(2,23)24)21(20-17)13-10-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3/t16-/m0/s1
• InChIKey: OUKMBYUAQBSOIL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 3-(2-methoxyethyl)-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7364697
• LogD (pH = 7.4): 1.736491
• Log P: 1.7364912
• Molar Refractivity: 112.3085 cm^3
• Polarizability: 39.330902 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.21
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7