4-methyl-3-{2-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

• ChemBase ID: 416456
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(n(CCc2n(cnn2)C)ccn1)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: Cn1cnnc1CCn1ccnc1c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-24-15-22-23-19(24)10-12-25-13-11-21-20(25)16-6-5-9-18(14-16)26-17-7-3-2-4-8-17/h2-9,11,13-15H,10,12H2,1H3
• InChIKey: OAQPMNSHLWWSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-{2-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-methyl-3-{2-[2-(3-phenoxyphenyl)imidazol-1-yl]ethyl}-1,2,4-triazole
• Synonyms: 4-methyl-3-{2-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2136648
• LogD (pH = 7.4): 2.7637513
• Log P: 2.782916
• Molar Refractivity: 111.9586 cm^3
• Polarizability: 38.55316 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -4.47
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6