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

• ChemBase ID: 702897
• Molecular Formular: C20H26N6S
• Molecular Mass: 382.52564
• Monoisotopic Mass: 382.19396586
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCSc1ccccc1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCSc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H26N6S/c1-24-19(16-26-11-5-10-21-26)22-23-20(24)17-8-12-25(13-9-17)14-15-27-18-6-3-2-4-7-18/h2-7,10-11,17H,8-9,12-16H2,1H3
• InChIKey: QBEJAVVJNJLACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 42.436123 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.87753415
• LogD (pH = 7.4): 0.8382887
• Log P: 2.123443
• Molar Refractivity: 124.1868 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -3.39