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

• ChemBase ID: 850698
• Molecular Formular: C14H22N6O2S
• Molecular Mass: 338.42848
• Monoisotopic Mass: 338.15249497
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)C)Cn1cccn1
• InChI: InChI=1S/C14H22N6O2S/c1-3-20-13(11-18-8-4-7-15-18)16-17-14(20)12-5-9-19(10-6-12)23(2,21)22/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: MZUDWSYDPSVWIT-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-methanesulfonylpiperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9683499
• LogD (pH = 7.4): -0.96807206
• Log P: -0.96806854
• Molar Refractivity: 99.7565 cm^3
• Polarizability: 33.7402 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.37
• LOG S: -1.98
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4