2-[1-(2-fluorophenyl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 410113
• Molecular Formular: C15H18FN5O3S
• Molecular Mass: 367.3985232
• Monoisotopic Mass: 367.11143868
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(F)cccc1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)[C@@H]1CCCN1S(=O)(=O)C)c1ccccc1F
• InChI: InChI=1S/C15H18FN5O3S/c1-25(23,24)20-8-4-7-12(20)15-18-14(9-13(17)22)19-21(15)11-6-3-2-5-10(11)16/h2-3,5-6,12H,4,7-9H2,1H3,(H2,17,22)/t12-/m0/s1
• InChIKey: IDJFCRKIWOYAJO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-fluorophenyl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-fluorophenyl)-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2-fluorophenyl)-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6142288
• LogD (pH = 7.4): 0.6142324
• Log P: 0.6142325
• Molar Refractivity: 89.6291 cm^3
• Polarizability: 34.99897 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.35
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 4