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

• ChemBase ID: 787755
• Molecular Formular: C18H27N9
• Molecular Mass: 369.46728
• Monoisotopic Mass: 369.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncnn2CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncnn1CC)Cn1cccn1
• InChI: InChI=1S/C18H27N9/c1-3-26-17(13-25-9-5-8-20-25)22-23-18(26)15-6-10-24(11-7-15)12-16-19-14-21-27(16)4-2/h5,8-9,14-15H,3-4,6-7,10-13H2,1-2H3
• InChIKey: DIIGEOUBCYPOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9811139
• LogD (pH = 7.4): 0.13331075
• Log P: 0.20578627
• Molar Refractivity: 128.65 cm^3
• Polarizability: 38.94231 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: 0.7
• LOG S: -1.48
• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 7