4-ethyl-3-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 435986
• Molecular Formular: C15H22N6O2S2
• Molecular Mass: 382.50418
• Monoisotopic Mass: 382.12456597
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCSc2sc(nn2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C15H22N6O2S2/c1-3-21-13(17-18-14(21)23)11-4-7-20(8-5-11)12(22)6-9-24-15-19-16-10(2)25-15/h11H,3-9H2,1-2H3,(H,18,23)
• InChIKey: BXUMCGOUZQUFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7525269
• LogD (pH = 7.4): 0.7522214
• Log P: 0.7525333
• Molar Refractivity: 99.06 cm^3
• Polarizability: 37.13518 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.31
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 6