1-{2-[4-phenyl-5-(thiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 473459
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(c(ncn1CCn1[nH]c(=O)ccc1=O)c1ccccc1)c1sccc1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCn1cnc(c1c1cccs1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c24-16-8-9-17(25)23(21-16)11-10-22-13-20-18(14-5-2-1-3-6-14)19(22)15-7-4-12-26-15/h1-9,12-13H,10-11H2,(H,21,24)
• InChIKey: MFCUWRDVSHOGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-phenyl-5-(thiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[4-phenyl-5-(thiophen-2-yl)imidazol-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[4-phenyl-5-(2-thienyl)-1H-imidazol-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.802661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1904094
• LogD (pH = 7.4): 2.2924297
• Log P: 2.2940927
• 摩尔折射率: 100.1564 cm^3
• 极化性: 40.193333 Å^3

Provided by Chembridge

• 极化表面积: 72.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.75