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

• ChemBase ID: 507008
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: c1(n(nc(n1)C)C1CCCCC1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nc(n(n1)C1CCCCC1)[C@@H]1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O2S/c1-11-15-14(13-9-6-10-17(13)21(2,19)20)18(16-11)12-7-4-3-5-8-12/h12-13H,3-10H2,1-2H3/t13-/m0/s1
• InChIKey: OANAXWPIGPOORH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4716122
• LogD (pH = 7.4): 1.4716413
• Log P: 1.4716417
• Molar Refractivity: 92.8023 cm^3
• Polarizability: 32.091705 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -2.61
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2