2-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methoxy-1H-indole

• ChemBase ID: 316145
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)c1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H16N4O/c1-23-14-7-8-15-13(10-14)11-16(19-15)18-20-17(21-22-18)9-12-5-3-2-4-6-12/h2-8,10-11,19H,9H2,1H3,(H,20,21,22)
• InChIKey: SANXNTCGUAQJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methoxy-1H-indole
• IUPAC Traditional name: 2-(5-benzyl-2H-1,2,4-triazol-3-yl)-5-methoxy-1H-indole
• Synonyms: 2-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methoxy-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.37137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8001
• LogD (pH = 7.4): 3.5030425
• Log P: 3.8057716
• Molar Refractivity: 100.7946 cm^3
• Polarizability: 35.636642 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.94
• LOG S: -4.79
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 4