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

• ChemBase编号: 680353
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2nc(sc2)SC)CCC1)CC
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C15H21N5O2S2/c1-4-20-12(17-18(2)15(20)22)10-6-5-7-19(8-10)13(21)11-9-24-14(16-11)23-3/h9-10H,4-8H2,1-3H3
• InChIKey: UQEPVJQICGSNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[2-(methylsulfanyl)-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-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[2-(methylthio)-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3250139
• LogD (pH = 7.4): 2.3250139
• Log P: 2.3250139
• 摩尔折射率: 95.2902 cm^3
• 极化性: 36.004288 Å^3
• 极化表面积: 69.11 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: 0
• Log P: -1.16
• LOG S: -2.2
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4