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

• ChemBase ID: 611416
• Molecular Formular: C16H17F3N4O2
• Molecular Mass: 354.3269896
• Monoisotopic Mass: 354.13036046
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)nnn(c1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)13-6-2-1-4-11(13)8-22-9-14(20-21-22)15(25)23-7-3-5-12(23)10-24/h1-2,4,6,9,12,24H,3,5,7-8,10H2/t12-/m0/s1
• InChIKey: LWZFVIDUBZFMID-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0818567
• LogD (pH = 7.4): 2.081857
• Log P: 2.081857
• Molar Refractivity: 95.908 cm^3
• Polarizability: 30.814425 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -4.03
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4