4-(2-phenylethyl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 579143
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(N1CCCC1)CCn1nnc(c1)CCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1nnc(c1)CCc1ccccc1
• InChI: InChI=1S/C16H22N4O2S/c21-23(22,20-10-4-5-11-20)13-12-19-14-16(17-18-19)9-8-15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2
• InChIKey: LVVWFBFKUIEFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(2-phenylethyl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3-triazole
• Synonyms: 4-(2-phenylethyl)-1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7290685
• LogD (pH = 7.4): 1.7290729
• Log P: 1.729073
• Molar Refractivity: 100.7889 cm^3
• Polarizability: 35.032345 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -3.73
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6