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

• ChemBase ID: 562665
• Molecular Formular: C18H30N6S
• Molecular Mass: 362.536
• Monoisotopic Mass: 362.22526599
• SMILES: c1(c2n(nc(c2)CCC)C)n(nc(n1)CCSC)C1CCN(CC1)C
• Canonical SMILES: CCCc1nn(c(c1)c1nc(nn1C1CCN(CC1)C)CCSC)C
• InChI: InChI=1S/C18H30N6S/c1-5-6-14-13-16(23(3)20-14)18-19-17(9-12-25-4)21-24(18)15-7-10-22(2)11-8-15/h13,15H,5-12H2,1-4H3
• InChIKey: IGXZBHNVYNXUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-methyl-4-[5-(2-methyl-5-propylpyrazol-3-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]piperidine
• Synonyms: 1-methyl-4-{5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49852806
• LogD (pH = 7.4): 1.1804488
• Log P: 2.7309175
• Molar Refractivity: 138.9941 cm^3
• Polarizability: 40.809566 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -3.02
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7