1-benzyl-5-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazole

• ChemBase ID: 718994
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)nnn(c1C)Cc1ccccc1
• Canonical SMILES: Cc1n(nnc1c1[nH]nc(n1)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15-19(23-25-26(15)14-17-10-6-3-7-11-17)20-21-18(22-24-20)13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,22,24)
• InChIKey: OREXSGFLVRJUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-benzyl-5-methyl-4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-1,2,3-triazole
• Synonyms: 1-benzyl-5-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.054784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5349355
• LogD (pH = 7.4): 4.4519463
• Log P: 4.5361156
• Molar Refractivity: 124.6191 cm^3
• Polarizability: 38.71737 Å^3
• Polar Surface Area: 72.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.74
• Polar Surface Area: 72.28 Å^2