4-benzyl-3-{1-[2-(ethylsulfanyl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 689688
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(SCC)C)CC1)Cc1ccccc1
• Canonical SMILES: CCSC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-26-14(2)18(24)22-11-9-16(10-12-22)17-20-21-19(25)23(17)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,21,25)
• InChIKey: ZFDWCYSSUUAWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-{1-[2-(ethylsulfanyl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-{1-[2-(ethylsulfanyl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-{1-[2-(ethylthio)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5371757
• LogD (pH = 7.4): 2.5368602
• Log P: 2.5371797
• Molar Refractivity: 104.4443 cm^3
• Polarizability: 40.16134 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.23
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 6