N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 672972
• 分子式: C15H13N3O3S
• 平均质量: 315.34702
• 单一同位素质量: 315.06776229
• SMILES: c1(sc2c(c1)cccc2)C(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCNC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C15H13N3O3S/c19-13-5-6-14(20)18(17-13)8-7-16-15(21)12-9-10-3-1-2-4-11(10)22-12/h1-6,9H,7-8H2,(H,16,21)(H,17,19)
• InChIKey: KWEPFMZZOBZYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3321705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89421123
• LogD (pH = 7.4): 0.8937674
• Log P: 0.8942169
• 摩尔折射率: 82.7364 cm^3
• 极化性: 31.868982 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.89
• LOG S: -3.11
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4