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

• ChemBase ID: 688935
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: c1(ncnn1CC)CN(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CCn1ncnc1CN(CCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C16H22N6/c1-4-22-15(17-11-18-22)10-21(3)9-8-14-19-13-7-5-6-12(2)16(13)20-14/h5-7,11H,4,8-10H2,1-3H3,(H,19,20)
• InChIKey: GHVBXOPDDRMVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3546289
• LogD (pH = 7.4): 1.823062
• Log P: 1.9202893
• Molar Refractivity: 99.3445 cm^3
• Polarizability: 34.35119 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -2.27
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6