N-methyl-2-(6-oxo-5,6-dihydrophenanthridin-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 704052
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(c(=O)c2c(c3c1cccc3)cccc2)CC(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)c2ccccc2c2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C21H20N4O2/c1-23(13-14-24-12-6-11-22-24)20(26)15-25-19-10-5-4-8-17(19)16-7-2-3-9-18(16)21(25)27/h2-12H,13-15H2,1H3
• InChIKey: SMCANRYFVPRZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(6-oxo-5,6-dihydrophenanthridin-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(6-oxophenanthridin-5-yl)-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: N-methyl-2-(6-oxophenanthridin-5(6H)-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.288969
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9510174
• LogD (pH = 7.4): 1.9511483
• Log P: 1.95115
• 摩尔折射率: 114.4782 cm^3
• 极化性: 40.384975 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.64
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5