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

• ChemBase ID: 356044
• Molecular Formular: C16H21N7S
• Molecular Mass: 343.44984
• Monoisotopic Mass: 343.15791471
• SMILES: c1(n(c(nn1)C1CCN(c2nccs2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccs1)Cn1cccn1
• InChI: InChI=1S/C16H21N7S/c1-2-23-14(12-22-8-3-6-18-22)19-20-15(23)13-4-9-21(10-5-13)16-17-7-11-24-16/h3,6-8,11,13H,2,4-5,9-10,12H2,1H3
• InChIKey: MEGYARDJPKZORT-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-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5415078
• LogD (pH = 7.4): 1.5441278
• Log P: 1.5441613
• Molar Refractivity: 107.0645 cm^3
• Polarizability: 34.97512 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.84
• LOG S: -2.42
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5