N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 768578
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)NCc1nc(c[nH]1)C
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C21H19N5O2/c1-14-11-22-18(24-14)12-23-19(27)13-26-21(28)17-10-6-5-9-16(17)20(25-26)15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,22,24)(H,23,27)
• InChIKey: URLCRDFRZPFSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
• 别名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.716708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0332675
• LogD (pH = 7.4): 1.6462072
• Log P: 1.6656722
• 摩尔折射率: 105.3551 cm^3
• 极化性: 39.476955 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.13
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5