7-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-2,3-dimethyl-1H-indole

• ChemBase ID: 482088
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(c2c3[nH]c(c(c3ccc2)C)C)nc(nn1C)CCOCC
• Canonical SMILES: CCOCCc1nc(n(n1)C)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H22N4O/c1-5-22-10-9-15-19-17(21(4)20-15)14-8-6-7-13-11(2)12(3)18-16(13)14/h6-8,18H,5,9-10H2,1-4H3
• InChIKey: CMHNPBAKNVUQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 7-[5-(2-ethoxyethyl)-2-methyl-1,2,4-triazol-3-yl]-2,3-dimethyl-1H-indole
• Synonyms: 7-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]-2,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.523298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3229916
• LogD (pH = 7.4): 3.3230238
• Log P: 3.3230243
• Molar Refractivity: 111.0403 cm^3
• Polarizability: 35.018375 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.13
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5