1-{2-[2-(5-acetylthiophen-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 602662
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: c1(c2n(ccn2)CCn2[nH]c(=O)ccc2=O)cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)c1nccn1CCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H14N4O3S/c1-10(20)12-8-11(9-23-12)15-16-4-5-18(15)6-7-19-14(22)3-2-13(21)17-19/h2-5,8-9H,6-7H2,1H3,(H,17,21)
• InChIKey: MQNAUWOSSUNHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(5-acetylthiophen-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[2-(5-acetylthiophen-3-yl)imidazol-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[2-(5-acetyl-3-thienyl)-1H-imidazol-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.081042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08273149
• LogD (pH = 7.4): 0.3969607
• Log P: 0.41194153
• 摩尔折射率: 95.8829 cm^3
• 极化性: 32.38748 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.71
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5