N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

• ChemBase编号: 642991
• 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)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(C(=O)c1c(cc2n1cccc2)c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H20N4O2/c1-15-17(14-24-25(15)2)13-23-22(28)21(27)20-19(16-8-4-3-5-9-16)12-18-10-6-7-11-26(18)20/h3-12,14H,13H2,1-2H3,(H,23,28)
• InChIKey: JFWNTKVEJWPCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-2-(2-phenyl-3-indolizinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.461315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4626162
• LogD (pH = 7.4): 2.4628496
• Log P: 2.4628558
• 摩尔折射率: 120.7367 cm^3
• 极化性: 42.53232 Å^3
• 极化表面积: 68.4 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.58
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5