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

• ChemBase ID: 469368
• Molecular Formular: C17H23N7S
• Molecular Mass: 357.47642
• Monoisotopic Mass: 357.17356477
• SMILES: c1(n(c(nn1)C1CCN(Cc2nccs2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccs1)Cn1cccn1
• InChI: InChI=1S/C17H23N7S/c1-2-24-15(12-23-8-3-6-19-23)20-21-17(24)14-4-9-22(10-5-14)13-16-18-7-11-25-16/h3,6-8,11,14H,2,4-5,9-10,12-13H2,1H3
• InChIKey: VLUDAOYPDVJFIR-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-ylmethyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8630146
• LogD (pH = 7.4): 0.5817301
• Log P: 0.7664307
• Molar Refractivity: 111.0323 cm^3
• Polarizability: 37.192333 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -2.4
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6