1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 490869
• Molecular Formular: C9H13FN4OS
• Molecular Mass: 244.2891232
• Monoisotopic Mass: 244.07941028
• SMILES: n1c([nH]nc1C)SCC(=O)N1C[C@@H](CC1)F
• Canonical SMILES: F[C@@H]1CCN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C9H13FN4OS/c1-6-11-9(13-12-6)16-5-8(15)14-3-2-7(10)4-14/h7H,2-5H2,1H3,(H,11,12,13)/t7-/m1/s1
• InChIKey: VDWLORLEPVLRFQ-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: 5-({2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl}thio)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49858025
• LogD (pH = 7.4): 0.45021936
• Log P: 0.4992482
• Molar Refractivity: 60.7907 cm^3
• Polarizability: 22.456156 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.48
• LOG S: -1.39
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3