1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase ID: 711344
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(ncnn1CC)CN1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1ncnn1CC
• InChI: InChI=1S/C17H25N5O/c1-4-22-17(18-13-19-22)12-20-9-10-21(11-14(20)2)15-7-5-6-8-16(15)23-3/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: IAYIJMPLDAKVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-methoxyphenyl)-2-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5350664
• LogD (pH = 7.4): 2.0694623
• Log P: 2.083101
• Molar Refractivity: 104.1844 cm^3
• Polarizability: 34.95407 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -2.52
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5