1-(1H-imidazol-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 602452
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: n1cnn(c1)CCN1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: c1cnc([nH]1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C12H19N7/c1-2-15-12(14-1)9-18-5-3-17(4-6-18)7-8-19-11-13-10-16-19/h1-2,10-11H,3-9H2,(H,14,15)
• InChIKey: DXPUVPFDUMQCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1079195
• LogD (pH = 7.4): -1.0667584
• Log P: -0.7404801
• Molar Refractivity: 85.0991 cm^3
• Polarizability: 27.806036 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -1.25
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 5