2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase ID: 650761
• Molecular Formular: C15H16F3N5OS
• Molecular Mass: 371.3806496
• Monoisotopic Mass: 371.10276582
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc(SC(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H16F3N5OS/c1-9-19-13(22-21-9)12-6-3-7-23(12)14(24)20-10-4-2-5-11(8-10)25-15(16,17)18/h2,4-5,8,12H,3,6-7H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: MZDLKTIHKYXKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-{3-[(trifluoromethyl)sulfanyl]phenyl}pyrrolidine-1-carboxamide
• Synonyms: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{3-[(trifluoromethyl)thio]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.333549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.259466
• LogD (pH = 7.4): 4.2136836
• Log P: 4.260135
• Molar Refractivity: 91.0884 cm^3
• Polarizability: 32.711956 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -3.27
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4