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

• ChemBase ID: 321674
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccs2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1sccc1C)Cn1cccn1
• InChI: InChI=1S/C18H24N6S/c1-14-6-11-25-16(14)12-23-9-4-15(5-10-23)18-21-20-17(22(18)2)13-24-8-3-7-19-24/h3,6-8,11,15H,4-5,9-10,12-13H2,1-2H3
• InChIKey: SKPXHNKXKSOFQG-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-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• Synonyms: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-2-thienyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1426623
• LogD (pH = 7.4): 0.40406576
• Log P: 2.1039662
• Molar Refractivity: 113.6794 cm^3
• Polarizability: 37.966503 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: 1.9
• LOG S: -2.41
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5