3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 383369
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nc(sc2)NC)CC1)c1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H20N6O2S/c1-19-17-20-14(11-27-17)16(25)23-9-7-12(8-10-23)15-21-22-18(26)24(15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,19,20)(H,22,26)
• InChIKey: UWDCKIJGRCLSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}piperidin-4-yl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0911045
• LogD (pH = 7.4): 2.0887969
• Log P: 2.091142
• Molar Refractivity: 103.0114 cm^3
• Polarizability: 38.087234 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.96
• LOG S: -2.49
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4