N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

• ChemBase编号: 390530
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c(cc2n1cccc2)c1ccccc1)C(=O)C(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(C(=O)c1c(cc2n1cccc2)c1ccccc1)NCCc1ccnn1C
• InChI: InChI=1S/C22H20N4O2/c1-25-17(11-13-24-25)10-12-23-22(28)21(27)20-19(16-7-3-2-4-8-16)15-18-9-5-6-14-26(18)20/h2-9,11,13-15H,10,12H2,1H3,(H,23,28)
• InChIKey: FEMBUDXUDIEVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.020187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.243137
• LogD (pH = 7.4): 2.243253
• Log P: 2.2432554
• 摩尔折射率: 120.3299 cm^3
• 极化性: 42.615417 Å^3
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.06
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6