[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 787305
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: c1(ncnn1CC)CN(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CCn1ncnc1CN(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C15H20N6/c1-4-21-15(16-10-17-21)9-20(3)8-14-18-12-6-5-11(2)7-13(12)19-14/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
• InChIKey: XNCZLMKQNLILDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3560904
• LogD (pH = 7.4): 1.6770531
• Log P: 1.6832765
• Molar Refractivity: 94.6451 cm^3
• Polarizability: 32.584457 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -2.18
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5