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

• ChemBase ID: 866151
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: c1(nc(nn1CCCC)COc1ccccc1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: CCCCn1nc(nc1[C@@H]1CCCN1S(=O)(=O)C)COc1ccccc1
• InChI: InChI=1S/C18H26N4O3S/c1-3-4-12-21-18(16-11-8-13-22(16)26(2,23)24)19-17(20-21)14-25-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3/t16-/m0/s1
• InChIKey: BGCGCZZNFKPVPH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.526508
• LogD (pH = 7.4): 2.526512
• Log P: 2.526512
• Molar Refractivity: 111.6238 cm^3
• Polarizability: 39.46638 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: 2.47
• LOG S: -4.07
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7