N-[(3S)-pyrrolidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 653203
• Molecular Formular: C15H16F3N5O
• Molecular Mass: 339.3156496
• Monoisotopic Mass: 339.13069482
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N[C@H]1CCNC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N[C@@H]1CNCC1
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)12-4-2-1-3-10(12)8-23-9-13(21-22-23)14(24)20-11-5-6-19-7-11/h1-4,9,11,19H,5-8H2,(H,20,24)/t11-/m0/s1
• InChIKey: WDAPRCZMZVEEOK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-pyrrolidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3S)-pyrrolidin-3-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3S)-3-pyrrolidinyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5662937
• LogD (pH = 7.4): -1.143979
• Log P: 1.51232
• Molar Refractivity: 92.7988 cm^3
• Polarizability: 29.825994 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.03
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5