methyl (2S)-2-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-2-phenylacetate

• ChemBase ID: 337076
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(c2n([C@H](C(=O)OC)c3ccccc3)ccn2)ncnn1CC
• Canonical SMILES: COC(=O)[C@@H](n1ccnc1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-3-21-15(18-11-19-21)14-17-9-10-20(14)13(16(22)23-2)12-7-5-4-6-8-12/h4-11,13H,3H2,1-2H3/t13-/m0/s1
• InChIKey: YIGZUIHQQKQNRO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-[2-(2-ethyl-1,2,4-triazol-3-yl)imidazol-1-yl]-2-phenylacetate
• Synonyms: methyl (2S)-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl](phenyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1059628
• LogD (pH = 7.4): 2.138784
• Log P: 2.1392221
• Molar Refractivity: 117.0142 cm^3
• Polarizability: 32.169853 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -3.74
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 6