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

• ChemBase编号: 492919
• 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)C1CCN(C(=O)c2[nH]c3c(c2)scc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H19N5O2S/c1-2-21-14(18-19-16(21)23)10-3-6-20(7-4-10)15(22)12-9-13-11(17-12)5-8-24-13/h5,8-10,17H,2-4,6-7H2,1H3,(H,19,23)
• InChIKey: NBHNFMWBBUXHGA-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-4-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-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.733893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4936088
• LogD (pH = 7.4): 1.4918522
• Log P: 1.4936314
• 摩尔折射率: 91.3328 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: -0.05
• LOG S: -2.99
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3