1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 339051
• Molecular Formular: C18H27N9
• Molecular Mass: 369.46728
• Monoisotopic Mass: 369.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2n(ccn2)CC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccn1CC)Cn1cncn1
• InChI: InChI=1S/C18H27N9/c1-3-25-10-7-20-16(25)11-24-8-5-15(6-9-24)18-23-22-17(27(18)4-2)12-26-14-19-13-21-26/h7,10,13-15H,3-6,8-9,11-12H2,1-2H3
• InChIKey: HMADGCQSNGEONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6595092
• LogD (pH = 7.4): -0.30527398
• Log P: -0.116867736
• Molar Refractivity: 117.5981 cm^3
• Polarizability: 38.94768 Å^3
• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.16
• LOG S: -2.33
• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 7