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

• ChemBase ID: 521059
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2nc(sc2)NC)CC1)C)CC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C16H24N6O2S/c1-4-22-13(19-20(3)16(22)24)9-11-5-7-21(8-6-11)14(23)12-10-25-15(17-2)18-12/h10-11H,4-9H2,1-3H3,(H,17,18)
• InChIKey: XHQVYOPZVLBPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2022612
• LogD (pH = 7.4): 1.2022688
• Log P: 1.202269
• Molar Refractivity: 97.4542 cm^3
• Polarizability: 35.907383 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.15
• LOG S: -1.33
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5