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

• ChemBase编号: 710418
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2nc(sc2)NC)CCC1)CC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C15H22N6O2S/c1-4-21-12(18-19(3)15(21)23)10-6-5-7-20(8-10)13(22)11-9-24-14(16-2)17-11/h9-10H,4-8H2,1-3H3,(H,16,17)
• InChIKey: XQQLRYKFAHAQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 16.208168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1695671
• LogD (pH = 7.4): 1.1695749
• Log P: 1.169575
• 摩尔折射率: 92.7251 cm^3
• 极化性: 34.08144 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.37
• LOG S: -1.04
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4