2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 661622
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)10-23-12-20-8-15(23)9-21-18(25)11-24-19(26)17-7-5-4-6-16(17)14(3)22-24/h4-8,12-13H,9-11H2,1-3H3,(H,21,25)
• InChIKey: CXGNDQAZYCTHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}acetamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.552255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47212663
• LogD (pH = 7.4): 0.91487956
• Log P: 0.9474104
• 摩尔折射率: 99.7823 cm^3
• 极化性: 37.267365 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6