5-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H-imidazol-2-yl}-1-ethyl-1H-1,2,4-triazole

• ChemBase ID: 748660
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c2n(ccn2)C[C@@H]2Oc3c(CC2)cccc3)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H19N5O/c1-2-22-17(19-12-20-22)16-18-9-10-21(16)11-14-8-7-13-5-3-4-6-15(13)23-14/h3-6,9-10,12,14H,2,7-8,11H2,1H3/t14-/m1/s1
• InChIKey: NJWIGDPFESBHTA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H-imidazol-2-yl}-1-ethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]imidazol-2-yl}-1-ethyl-1,2,4-triazole
• Synonyms: 5-{1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1H-imidazol-2-yl}-1-ethyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.9356 cm^3
• Polarizability: 33.026173 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7240956
• LogD (pH = 7.4): 2.7666137
• Log P: 2.7671893

供应商提供(Chembridge)

• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -4.0