4-ethyl-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 336052
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2[nH]c3c(c2)scc3)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H19N5O2S/c1-2-21-14(18-19-16(21)23)10-4-3-6-20(9-10)15(22)12-8-13-11(17-12)5-7-24-13/h5,7-8,10,17H,2-4,6,9H2,1H3,(H,19,23)
• InChIKey: XYQNWKOZNMIOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.642924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6495109
• LogD (pH = 7.4): 1.6473266
• Log P: 1.6495389
• 摩尔折射率: 91.1788 cm^3
• 极化性: 35.240555 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.02
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3