[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase ID: 465289
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(ncnn1CC)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H19N5/c1-3-21-16(18-12-19-21)11-20(2)10-14-6-4-5-13-9-17-8-7-15(13)14/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: OXAIABVOAZZSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC Traditional name: [(2-ethyl-1,2,4-triazol-3-yl)methyl](isoquinolin-5-ylmethyl)methylamine
• Synonyms: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31121808
• LogD (pH = 7.4): 1.5071888
• Log P: 1.5822349
• Molar Refractivity: 95.6597 cm^3
• Polarizability: 33.137466 Å^3
• Polar Surface Area: 46.84 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: 1.73
• LOG S: -1.72
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5