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

• ChemBase ID: 419956
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(n(c(nn1)C1CCN(Cc2cscc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cscc1)Cn1cccn1
• InChI: InChI=1S/C17H22N6S/c1-21-16(12-23-7-2-6-18-23)19-20-17(21)15-3-8-22(9-4-15)11-14-5-10-24-13-14/h2,5-7,10,13,15H,3-4,8-9,11-12H2,1H3
• InChIKey: DNVUDHYXSRDEMR-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-(thiophen-3-ylmethyl)piperidine
• IUPAC Traditional name: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• Synonyms: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4117482
• LogD (pH = 7.4): 0.34123412
• Log P: 1.4581054
• Molar Refractivity: 108.8541 cm^3
• Polarizability: 36.208588 Å^3
• Polar Surface Area: 51.77 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: 1.44
• LOG S: -1.92
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5