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

• ChemBase编号: 330479
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2[nH]c3c(c2)scc3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cc3c([nH]2)ccs3)nn(c1=O)C
• InChI: InChI=1S/C18H23N5O2S/c1-3-23-16(20-21(2)18(23)25)10-12-4-7-22(8-5-12)17(24)14-11-15-13(19-14)6-9-26-15/h6,9,11-12,19H,3-5,7-8,10H2,1-2H3
• InChIKey: BLGWHDYETPKGON-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-4-yl)methyl]-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-4-yl)methyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.813581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9058903
• LogD (pH = 7.4): 1.9044417
• Log P: 1.905909
• 摩尔折射率: 100.8046 cm^3
• 极化性: 38.910557 Å^3
• 极化表面积: 72.01 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4