1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 586717
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: c1(n(c(nn1)C1CN(C(=O)CCSC)CCC1)C)Cn1nccc1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H24N6OS/c1-20-14(12-22-9-4-7-17-22)18-19-16(20)13-5-3-8-21(11-13)15(23)6-10-24-2/h4,7,9,13H,3,5-6,8,10-12H2,1-2H3
• InChIKey: MLLLRBJLRHEOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• Synonyms: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Log P: 0.39413548
• Molar Refractivity: 108.3341 cm^3
• Polarizability: 36.329117 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3938516
• LogD (pH = 7.4): 0.3941319

供应商提供(Chembridge)

• Log P: 0.65
• LOG S: -2.3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0