(2S)-2-[3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 660421
• Molecular Formular: C15H15ClF3N5O
• Molecular Mass: 373.7607096
• Monoisotopic Mass: 373.09172247
• SMILES: c1(nc(nn1CC(F)(F)F)c1ccc(cc1)Cl)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1nn(c(n1)[C@@H]1CCCN1C(=O)N)CC(F)(F)F
• InChI: InChI=1S/C15H15ClF3N5O/c16-10-5-3-9(4-6-10)12-21-13(24(22-12)8-15(17,18)19)11-2-1-7-23(11)14(20)25/h3-6,11H,1-2,7-8H2,(H2,20,25)/t11-/m0/s1
• InChIKey: XNYKVHATWGQPAL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-[5-(4-chlorophenyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-[3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2306273
• LogD (pH = 7.4): 3.230631
• Log P: 3.2306314
• Molar Refractivity: 107.9054 cm^3
• Polarizability: 32.257236 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.78
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4