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

• ChemBase编号: 608847
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: n1(c(=O)n(c(n1)CC1CCNCC1)CC)C1CS(=O)(=O)C=C1
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)C1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H22N4O3S/c1-2-17-13(9-11-3-6-15-7-4-11)16-18(14(17)19)12-5-8-22(20,21)10-12/h5,8,11-12,15H,2-4,6-7,9-10H2,1H3
• InChIKey: XALVFSLRSRGBRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5988338
• LogD (pH = 7.4): -3.1418414
• Log P: -0.3672706
• 摩尔折射率: 83.1754 cm^3
• 极化性: 32.92515 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -0.91
• LOG S: -2.11
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4