4-phenyl-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 656633
• Molecular Formular: C19H20N6O2S
• Molecular Mass: 396.4661
• Monoisotopic Mass: 396.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CSc2ncccn2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C19H20N6O2S/c26-16(13-28-18-20-9-4-10-21-18)24-11-7-14(8-12-24)17-22-23-19(27)25(17)15-5-2-1-3-6-15/h1-6,9-10,14H,7-8,11-13H2,(H,23,27)
• InChIKey: DKELIPBOQALMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-phenyl-5-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-phenyl-5-{1-[(pyrimidin-2-ylthio)acetyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7819359
• LogD (pH = 7.4): 1.7796841
• Log P: 1.78203
• Molar Refractivity: 106.8531 cm^3
• Polarizability: 40.62473 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.87
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5