4-ethyl-1-methyl-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: 697962
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2[nH]c3c(c2)scc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H21N5O2S/c1-3-22-15(19-20(2)17(22)24)11-5-4-7-21(10-11)16(23)13-9-14-12(18-13)6-8-25-14/h6,8-9,11,18H,3-5,7,10H2,1-2H3
• InChIKey: KITRMVWHKWEKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-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-2-methyl-5-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-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: 9.812656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8731962
• LogD (pH = 7.4): 1.8717445
• Log P: 1.8732148
• 摩尔折射率: 96.0755 cm^3
• 极化性: 37.075047 Å^3
• 极化表面积: 72.01 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: 1
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3