3-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 361804
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CC2C=CS(=O)(=O)C2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H24N4O4S/c1-3-20-15(17-18(2)16(20)22)13-4-7-19(8-5-13)14(21)10-12-6-9-25(23,24)11-12/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3
• InChIKey: YMLRKYXSAVUNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-{1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]piperidin-4-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.801304
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.83286566
• LogD (pH = 7.4): -0.8328653
• Log P: -0.8328653
• 摩尔折射率: 93.7279 cm^3
• 极化性: 36.336784 Å^3
• 极化表面积: 90.36 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: 5
• 质子供体: 0
• Log P: -2.09
• LOG S: -1.41
• 极化表面积: 94.27 Å^2
• 可自由旋转的化学键: 4