5-methoxy-2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-indole

• ChemBase ID: 559464
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-24-15-8-9-16-14(11-15)12-17(20-16)19-21-18(22-23-19)10-7-13-5-3-2-4-6-13/h2-6,8-9,11-12,20H,7,10H2,1H3,(H,21,22,23)
• InChIKey: XYKJXEQOQGLRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.149683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2250195
• LogD (pH = 7.4): 4.157048
• Log P: 4.226011
• Molar Refractivity: 105.3956 cm^3
• Polarizability: 37.406143 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.32
• LOG S: -5.21
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5