[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 524626
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1ncnc1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C15H20N6/c1-10-4-13-14(5-11(10)2)20-15(19-13)6-17-12(3)7-21-9-16-8-18-21/h4-5,8-9,12,17H,6-7H2,1-3H3,(H,19,20)
• InChIKey: VLQXAMOEFNUJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.2112 cm^3
• Polarizability: 32.50616 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.965311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2105843
• LogD (pH = 7.4): 1.4486398
• Log P: 1.8774984

供应商提供(Chembridge)

• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -1.99