N-[2-(1H-indol-3-yl)ethyl]-2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 223920
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(nc(ccc1=O)c1ccccc1)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1nc(ccc1=O)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c27-21(23-13-12-17-14-24-20-9-5-4-8-18(17)20)15-26-22(28)11-10-19(25-26)16-6-2-1-3-7-16/h1-11,14,24H,12-13,15H2,(H,23,27)
• InChIKey: UZHVYDYZWAORSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide

登记号

• PubChem SID: 164279830
• PubChem CID: 49652590

理论计算性质

• Acid pKa: 15.225412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5901716
• LogD (pH = 7.4): 2.5901718
• Log P: 2.5901718
• 摩尔折射率: 108.8577 cm^3
• 极化性: 42.027893 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds