N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 358299
• 分子式: C11H11N5O2S
• 平均质量: 277.30234
• 单一同位素质量: 277.06334562
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1[nH]c2c(c1)scc2)C
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C11H11N5O2S/c1-5(9-14-11(18)16-15-9)12-10(17)7-4-8-6(13-7)2-3-19-8/h2-5,13H,1H3,(H,12,17)(H2,14,15,16,18)
• InChIKey: VUTGRNJQBIEQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.36747
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.6625645
• LogD (pH = 7.4): 0.6220895
• Log P: 0.66310817
• 摩尔折射率: 68.9874 cm^3
• 极化性: 26.799723 Å^3
• 极化表面积: 98.38 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: 4
• Log P: 1.47
• LOG S: -2.48
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 3