1-methyl-4-{3-methyl-5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase ID: 687711
• Molecular Formular: C16H25N5S
• Molecular Mass: 319.4682
• Monoisotopic Mass: 319.18306683
• SMILES: c1(c2sc(nc2C)C(C)C)n(nc(n1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H25N5S/c1-10(2)16-17-11(3)14(22-16)15-18-12(4)19-21(15)13-6-8-20(5)9-7-13/h10,13H,6-9H2,1-5H3
• InChIKey: GWJYARBILLIASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{3-methyl-5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]-1-methylpiperidine
• Synonyms: 4-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8791569
• LogD (pH = 7.4): 0.7992237
• Log P: 2.35133
• Molar Refractivity: 112.5387 cm^3
• Polarizability: 35.046673 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -2.79
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3