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

• ChemBase编号: 861987
• 分子式: C13H20N4O2S2
• 平均质量: 328.4535
• 单一同位素质量: 328.1027679
• SMILES: n1(c(nnc1CC1CCNCC1)SC1CS(=O)(=O)C=C1)C
• Canonical SMILES: Cn1c(nnc1SC1C=CS(=O)(=O)C1)CC1CCNCC1
• InChI: InChI=1S/C13H20N4O2S2/c1-17-12(8-10-2-5-14-6-3-10)15-16-13(17)20-11-4-7-21(18,19)9-11/h4,7,10-11,14H,2-3,5-6,8-9H2,1H3
• InChIKey: ZEGAUNZPYLJQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-({5-[(1,1-dioxido-2,3-dihydro-3-thienyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.965465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5754201
• LogD (pH = 7.4): -3.1181145
• Log P: -0.34354985
• 摩尔折射率: 86.4418 cm^3
• 极化性: 33.477028 Å^3
• 极化表面积: 76.88 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: -1.47
• LOG S: 0.48
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4