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

• ChemBase ID: 681738
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(n(c(nn1)C1CCN(CC=C(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC=C(C)C)Cn1cccn1
• InChI: InChI=1S/C18H28N6/c1-4-24-17(14-23-10-5-9-19-23)20-21-18(24)16-7-12-22(13-8-16)11-6-15(2)3/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3
• InChIKey: OULOADUTSWMXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2270845
• LogD (pH = 7.4): 0.51966536
• Log P: 1.6712444
• Molar Refractivity: 111.0025 cm^3
• Polarizability: 36.9212 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -2.85
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6